(3S)-2-oxoazepane-3-carboxylic acid

C7H11NO3 — CID 66980690

IUPAC(3S)-2-oxoazepane-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCCNC1=O
InChIInChI=1S/C7H11NO3/c9-6-5(7(10)11)3-1-2-4-8-6/h5H,1-4H2,(H,8,9)(H,10,11)/t5-/m0/s1
InChIKeyMQXIMPGNIJCBHZ-YFKPBYRVSA-N
MW157.17 g/mol
LogP-0.01
Rot. Bonds1

About (3S)-2-oxoazepane-3-carboxylic acid

(3S)-2-oxoazepane-3-carboxylic acid (PubChem CID 66980690) has the molecular formula C7H11NO3 and a molecular weight of 157.17 g/mol. Its IUPAC name is (3S)-2-oxoazepane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-oxoazepane-3-carboxylic acid
PubChem CID66980690
Molecular FormulaC7H11NO3
Molecular Weight157.17 g/mol
Exact Mass157.07
IUPAC Name(3S)-2-oxoazepane-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCCNC1=O
InChIInChI=1S/C7H11NO3/c9-6-5(7(10)11)3-1-2-4-8-6/h5H,1-4H2,(H,8,9)(H,10,11)/t5-/m0/s1
InChIKeyMQXIMPGNIJCBHZ-YFKPBYRVSA-N
XLogP-0.01
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-oxoazepane-3-carboxylic acid?
The IUPAC name of (3S)-2-oxoazepane-3-carboxylic acid (CID 66980690) is (3S)-2-oxoazepane-3-carboxylic acid.
What is the SMILES notation for (3S)-2-oxoazepane-3-carboxylic acid?
The canonical SMILES for (3S)-2-oxoazepane-3-carboxylic acid is O=C(O)[C@H]1CCCCNC1=O.
What is the InChIKey of (3S)-2-oxoazepane-3-carboxylic acid?
The InChIKey is MQXIMPGNIJCBHZ-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H11NO3/c9-6-5(7(10)11)3-1-2-4-8-6/h5H,1-4H2,(H,8,9)(H,10,11)/t5-/m0/s1.
What are the key properties of (3S)-2-oxoazepane-3-carboxylic acid?
(3S)-2-oxoazepane-3-carboxylic acid has a molecular weight of 157.17 g/mol, XLogP of -0.01, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-oxoazepane-3-carboxylic acid is sourced from PubChem (CID 66980690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).