tert-butyl N-[(3R)-6-benzyl-2-oxoazepan-3-yl]carbamate

C18H26N2O3 — CID 23657247

IUPACtert-butyl N-[(3R)-6-benzyl-2-oxoazepan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCC(Cc2ccccc2)CNC1=O
InChIInChI=1S/C18H26N2O3/c1-18(2,3)23-17(22)20-15-10-9-14(12-19-16(15)21)11-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3,(H,19,21)(H,20,22)/t14?,15-/m1/s1
InChIKeyDIBMFYIOHIMZIN-YSSOQSIOSA-N
MW318.42 g/mol
LogP2.65
Rot. Bonds3

About tert-butyl N-[(3R)-6-benzyl-2-oxoazepan-3-yl]carbamate

tert-butyl N-[(3R)-6-benzyl-2-oxoazepan-3-yl]carbamate (PubChem CID 23657247) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is tert-butyl N-[(3R)-6-benzyl-2-oxoazepan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-6-benzyl-2-oxoazepan-3-yl]carbamate
PubChem CID23657247
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Nametert-butyl N-[(3R)-6-benzyl-2-oxoazepan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCC(Cc2ccccc2)CNC1=O
InChIInChI=1S/C18H26N2O3/c1-18(2,3)23-17(22)20-15-10-9-14(12-19-16(15)21)11-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3,(H,19,21)(H,20,22)/t14?,15-/m1/s1
InChIKeyDIBMFYIOHIMZIN-YSSOQSIOSA-N
XLogP2.65
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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tert-butyl N-[(3R)-2-oxo-6-propan-2-ylazepan-3-yl]carbamate
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tert-butyl N-[(6S)-6-methyl-2-oxopiperidin-3-yl]carbamate
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tert-butyl N-[(3S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2-oxoazepan-3-yl]carbamate
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tert-butyl N-[(3S)-8-benzyl-10-methyl-2-oxo-1,5-dioxecan-3-yl]carbamate
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tert-butyl N-[(3S,6R)-6-hydroxy-2-oxoazocan-3-yl]carbamate
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tert-butyl N-[(3S)-2-oxo-1-phenylmethoxyazepan-3-yl]carbamate
CID 165341882
tert-butyl N-[(2S,5S,8S,23S)-5-benzyl-8-carbamoyl-3,6,14,17,24-pentaoxo-2-(2-phenylethyl)-1,4,7,13,18-pentazacyclotetracos-23-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-6-benzyl-2-oxoazepan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-6-benzyl-2-oxoazepan-3-yl]carbamate (CID 23657247) is tert-butyl N-[(3R)-6-benzyl-2-oxoazepan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-6-benzyl-2-oxoazepan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-6-benzyl-2-oxoazepan-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCC(Cc2ccccc2)CNC1=O.
What is the InChIKey of tert-butyl N-[(3R)-6-benzyl-2-oxoazepan-3-yl]carbamate?
The InChIKey is DIBMFYIOHIMZIN-YSSOQSIOSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-18(2,3)23-17(22)20-15-10-9-14(12-19-16(15)21)11-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3,(H,19,21)(H,20,22)/t14?,15-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-6-benzyl-2-oxoazepan-3-yl]carbamate?
tert-butyl N-[(3R)-6-benzyl-2-oxoazepan-3-yl]carbamate has a molecular weight of 318.42 g/mol, XLogP of 2.65, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-6-benzyl-2-oxoazepan-3-yl]carbamate is sourced from PubChem (CID 23657247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).