(4S)-4-methyl-7-oxoazepane-4-carboxylic acid

C8H13NO3 — CID 99985735

IUPAC(4S)-4-methyl-7-oxoazepane-4-carboxylic acid
SMILESC[C@@]1(C(=O)O)CCNC(=O)CC1
InChIInChI=1S/C8H13NO3/c1-8(7(11)12)3-2-6(10)9-5-4-8/h2-5H2,1H3,(H,9,10)(H,11,12)/t8-/m0/s1
InChIKeyOCEBMCAMASNIDX-QMMMGPOBSA-N
MW171.20 g/mol
LogP0.38
Rot. Bonds1

About (4S)-4-methyl-7-oxoazepane-4-carboxylic acid

(4S)-4-methyl-7-oxoazepane-4-carboxylic acid (PubChem CID 99985735) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is (4S)-4-methyl-7-oxoazepane-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-4-methyl-7-oxoazepane-4-carboxylic acid
PubChem CID99985735
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name(4S)-4-methyl-7-oxoazepane-4-carboxylic acid
SMILESC[C@@]1(C(=O)O)CCNC(=O)CC1
InChIInChI=1S/C8H13NO3/c1-8(7(11)12)3-2-6(10)9-5-4-8/h2-5H2,1H3,(H,9,10)(H,11,12)/t8-/m0/s1
InChIKeyOCEBMCAMASNIDX-QMMMGPOBSA-N
XLogP0.38
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-methyl-7-oxoazepane-4-carboxylic acid?
The IUPAC name of (4S)-4-methyl-7-oxoazepane-4-carboxylic acid (CID 99985735) is (4S)-4-methyl-7-oxoazepane-4-carboxylic acid.
What is the SMILES notation for (4S)-4-methyl-7-oxoazepane-4-carboxylic acid?
The canonical SMILES for (4S)-4-methyl-7-oxoazepane-4-carboxylic acid is C[C@@]1(C(=O)O)CCNC(=O)CC1.
What is the InChIKey of (4S)-4-methyl-7-oxoazepane-4-carboxylic acid?
The InChIKey is OCEBMCAMASNIDX-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H13NO3/c1-8(7(11)12)3-2-6(10)9-5-4-8/h2-5H2,1H3,(H,9,10)(H,11,12)/t8-/m0/s1.
What are the key properties of (4S)-4-methyl-7-oxoazepane-4-carboxylic acid?
(4S)-4-methyl-7-oxoazepane-4-carboxylic acid has a molecular weight of 171.20 g/mol, XLogP of 0.38, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-methyl-7-oxoazepane-4-carboxylic acid is sourced from PubChem (CID 99985735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).