Basic information
- CAS
926276-09-7- Standard SMILES
CC(C)(C)OC(=O)N1CC2CCCC2C1C(=O)O- InChIKey
SFBZDQKMJLUZQF-UHFFFAOYSA-N- Molecular formula
- C13H21NO4
- Average molar mass
- 255.31 g/mol
Names & identifiers
- Preferred name
- 2-(Tert-butoxycarbonyl)octahydrocyclopenta[C]pyrrole-1-carboxylic acid
- IUPAC
- 2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
- English name
- Cyclopenta[c]pyrrole-1,2(1H)-dicarboxylic acid, hexahydro-, 2-(1,1-diMethylethyl) ester, (1R,3aS,6aR)-rel-
- Molecular formula
- C13H21NO4
- Molecular weight
- 255.31
Names & synonyms
1596653-85-82-(TERT-BUTOXYCARBONYL)OCTAHYDROCYCLOPENTA[C]PYRROLE-1-CARBOXYLIC ACIDMFCD08543931597969-42-1926276-09-72-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid2-(tert-Butoxycarbonyl)octahydrocyclopenta[c]pyrrole-1-carboxylicacid(1S,3aR,6aS)-2-(tert-Butoxycarbonyl)octahydrocyclopenta[c]pyrrole-1-carboxylicacidTelaprevir RC 1SCHEMBL1569390(1R,3aS,6aR)-2-[(tert-butoxy)carbonyl]-octahydrocyclopenta[c]pyrrole-1-carboxylic acidSFBZDQKMJLUZQF-UHFFFAOYSA-N
Show more names
SFBZDQKMJLUZQF-OPRDCNLKSA-N(1S,3aR,6aS)-rel-2-Boc-octahydrocyclopenta[c]pyrrole-1-carboxylic Acid(1R,3AS.6AR)-2-(TERT-BUTOXYCARBONYL)OCTAHYDROCYCLOPENTA[C]PYRROLE-1-CARBOXYLIC ACIDrel-(1R,3aS,6aR)-2-(tert-Butoxycarbonyl)octahydrocyclopenta[c]pyrrole-1-carboxylic acidrel-(3S,3aS,6aR)-2-tert-butoxycarbonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 66.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 360
Physicochemical properties
- Boiling point
- 386 · 386.0±25.0 °C(Predicted)
- Density
- 1.196 · 1.196±0.06 g/cm3(Predicted)
- pka
- 4.05 · 4.05±0.20(Predicted)
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Chemistry & industry
Suppliers10 total
Suzhou ARTK Medchem Co., Ltd.+86-18168183658 · [email protected]
安徽合诺生物科技有限公司0555-2761852
江苏艾康生物医药研发有限公司025-025-66113011 15955137747 · [email protected]
石家庄衍晟生物科技有限公司18332018567; 18332018567 · [email protected]
安徽合诺生物科技有限公司18455579438
宁波苯康基石医药科技有限公司15990591583
南京精瑞久安生物技术有限公司025-58196018 800028039 · [email protected]
合肥恩立医药科技有限公司0551-66399836 18955197623 · [email protected]
上海昶衍化工科技有限公司021-20242659 18930833303 · [email protected]
南京药石科技股份有限公司4000255188 · [email protected]
Related reactions
5 records
Compound notes
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