(4S)-azepane-4-carboxylic acid

C7H13NO2 — CID 59261053

IUPAC(4S)-azepane-4-carboxylic acid
SMILESO=C(O)[C@H]1CCCNCC1
InChIInChI=1S/C7H13NO2/c9-7(10)6-2-1-4-8-5-3-6/h6,8H,1-5H2,(H,9,10)/t6-/m0/s1
InChIKeyBCVGGQNBSCMMPV-LURJTMIESA-N
MW143.19 g/mol
LogP0.46
Rot. Bonds1

About (4S)-azepane-4-carboxylic acid

(4S)-azepane-4-carboxylic acid (PubChem CID 59261053) has the molecular formula C7H13NO2 and a molecular weight of 143.19 g/mol. Its IUPAC name is (4S)-azepane-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-azepane-4-carboxylic acid
PubChem CID59261053
Molecular FormulaC7H13NO2
Molecular Weight143.19 g/mol
Exact Mass143.09
IUPAC Name(4S)-azepane-4-carboxylic acid
SMILESO=C(O)[C@H]1CCCNCC1
InChIInChI=1S/C7H13NO2/c9-7(10)6-2-1-4-8-5-3-6/h6,8H,1-5H2,(H,9,10)/t6-/m0/s1
InChIKeyBCVGGQNBSCMMPV-LURJTMIESA-N
XLogP0.46
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.19
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

cyclopentanecarboxylic acid
CID 18840
methyl (4R)-azepane-4-carboxylate
CID 45090253
diazepane-5-carboxylic acid
CID 154304765
cyclopentanecarboxylic acid;indigane
CID 173230713
cyclotetracosanecarboxylic acid
CID 176986816
cyclooctadecane-1,7,13-tricarboxylic acid
CID 10715056
cyclohexanecarboxylic acid
CID 11286469
cyclobutanecarboxylic acid;hydrofluoride
CID 161438543
cycloheptanecarboxylic acid;indigane
CID 173230239
cyclohexanecarboxylic acid;trihydrochloride
CID 67185988
cyclohexanecarboxylic acid;octahydrate
CID 175413747
CID 53471629
CID 53471629

Frequently Asked Questions

What is the IUPAC name of (4S)-azepane-4-carboxylic acid?
The IUPAC name of (4S)-azepane-4-carboxylic acid (CID 59261053) is (4S)-azepane-4-carboxylic acid.
What is the SMILES notation for (4S)-azepane-4-carboxylic acid?
The canonical SMILES for (4S)-azepane-4-carboxylic acid is O=C(O)[C@H]1CCCNCC1.
What is the InChIKey of (4S)-azepane-4-carboxylic acid?
The InChIKey is BCVGGQNBSCMMPV-LURJTMIESA-N. The full InChI is InChI=1S/C7H13NO2/c9-7(10)6-2-1-4-8-5-3-6/h6,8H,1-5H2,(H,9,10)/t6-/m0/s1.
What are the key properties of (4S)-azepane-4-carboxylic acid?
(4S)-azepane-4-carboxylic acid has a molecular weight of 143.19 g/mol, XLogP of 0.46, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-azepane-4-carboxylic acid is sourced from PubChem (CID 59261053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).