Basic information
- CAS
17781-99-6- Standard SMILES
Cl.O=C(OCC#CCN1CCCC1)C1(c2ccccc2)CCCCC1- InChIKey
WXVNSCTWPIAHKS-UHFFFAOYSA-N- Molecular formula
- C21H28ClNO2
- Average molar mass
- 361.9 g/mol
- Monoisotopic mass
- 361.1808568
Names & identifiers
- Preferred name
- Cyclohexanecarboxylic acid, 1-phenyl-, 4-(1-pyrrolidinyl)-2-butynyl ester, hydrochloride
- IUPAC
- 4-pyrrolidin-1-ylbut-2-ynyl 1-phenylcyclohexane-1-carboxylate;hydrochloride
Names & synonyms
Cyclohexanecarboxylic acid, 1-phenyl-, 4-(1-pyrrolidinyl)-2-butynyl ester, hydrochloride1-Phenylcyclohexanecarboxylic acid 4-(1-pyrrolidinyl)-2-butynyl ester hydrochloride17781-99-6DTXSID50170388RefChem:335327DTXCID00928794-(Pyrrolidin-1-yl)but-2-yn-1-yl 1-phenylcyclohexane-1-carboxylate--hydrogen chloride (1/1)
Database identifiers
- CAS
17781-99-6- PubChem CID
- 205338
- DTXSID
DTXSID50170388
Properties
Computed structural properties
- Topological polar surface area
- 29.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 469
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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