tert-butyl N-((3S,5S,6R)-6-methyl-2-oxo-5-phenylpiperidin-3-yl)carbamate

HCID 69096668

ノート反応

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基本情報

CAS: 1375541-78-8
標準SMILES: C[C@H]1NC(=O)[C@@H](NC(=O)OC(C)(C)C)C[C@H]1c1ccccc1
InChIKey: YNANOAIXRVBLNB-BNOWGMLFSA-N
分子式: C17H24N2O3
平均分子量: 304.4 g/mol

名称と識別子

優先名称: tert-butyl N-((3S,5S,6R)-6-methyl-2-oxo-5-phenylpiperidin-3-yl)carbamate
IUPAC: tert-butyl N-[(3S,5S,6R)-6-methyl-2-oxo-5-phenylpiperidin-3-yl]carbamate
英語名: Carbamic acid, N-[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-3-piperidinyl]-, 1,1-dimethylethyl ester
分子式: C17H24N2O3
分子量: 304.38

名称と別名

1375541-78-8R4X72USS6Ltert-butyl N-((3S,5S,6R)-6-methyl-2-oxo-5-phenylpiperidin-3-yl)carbamatetert-butyl N-[(3S,5S,6R)-6-methyl-2-oxo-5-phenylpiperidin-3-yl]carbamateRefChem:1099585tert-Butyl ((3S,5S,6R)-6-methyl-2-oxo-5-phenylpiperidin-3-yl)carbamatetert-Butyl [(3S,5S,6R)-6-methyl-2-oxo-5-phenylpiperidin-3-yl]carbamateSCHEMBL4567295YNANOAIXRVBLNB-BNOWGMLFSA-Ntert-Butyl[(3S,5S,6R)-6-methyl-2-oxo-5-phenylpiperidin-3-yl]carbamate1,1-Dimethylethyl N-[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-3-piperidinyl]carbamateCarbamic acid, N-[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-3-piperidinyl]-, 1,1-dimethylethyl ester

名称をさらに表示

tert-butyl N-[(3R,5R,6S)-6-methyl-2-oxo-5-phenyl-3-piperidyl]carbamateN-[3S,6S,6R]-6-Methyl-2-oxo-5-phenyl-3-piperidinyl]carbamic acid tert-butyl ester - (SZ-2170)Carbamic acid, N-[(3S,5S,6R)-6-methyl-2-oxo-5-phenyl-3-piperidinyl]-, 1,1-dimethylethyl ester Carbamic acid, N-[(3R,5S,6R)-6-methyl-2-oxo-5-phenyl-3-piperidinyl]-, 1,1-dimethylethyl ester

データベース識別子

CAS: 1375541-78-8
PubChem CID: 69096668
UNII: R4X72USS6L

物性

構造計算による物性

XLogP: 2.6
極性表面積: 67.4 Å²
水素結合供与体数: 2
水素結合受容体数: 3
回転可能結合数: 4
重原子数: 22
形式電荷: 0
複雑度: 411

物理化学的性質

沸点: 501 · 501.0±50.0 °C(Predicted)
比重(密度): 1.13 · 1.13±0.1 g/cm3(Predicted)
酸解離定数(Pka): 10.91 · 10.91±0.60(Predicted)
InChI: InChI=1S/C17H24N2O3/c1-11-13(12-8-6-5-7-9-12)10-14(15(20)18-11)19-16(21)22-17(2,3)4/h5-9,11,13-14H,10H2,1-4H3,(H,18,20)(H,19,21)/t11-,13-,14+/m1/s1
InChIKey: YNANOAIXRVBLNB-BNOWGMLFSA-N
SMILES: C(OC(C)(C)C)(=O)N[C@H]1C[C@@H](C2=CC=CC=C2)[C@@H](C)NC1=O