[2-[(3S)-3-amino-2-oxoazepan-1-yl]acetyl] benzoate

C15H18N2O4 — CID 155061107

IUPAC[2-[(3S)-3-amino-2-oxoazepan-1-yl]acetyl] benzoate
SMILESN[C@H]1CCCCN(CC(=O)OC(=O)c2ccccc2)C1=O
InChIInChI=1S/C15H18N2O4/c16-12-8-4-5-9-17(14(12)19)10-13(18)21-15(20)11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10,16H2/t12-/m0/s1
InChIKeyABFRXAQKADSBQG-LBPRGKRZSA-N
MW290.32 g/mol
LogP0.71
Rot. Bonds3

About [2-[(3S)-3-amino-2-oxoazepan-1-yl]acetyl] benzoate

[2-[(3S)-3-amino-2-oxoazepan-1-yl]acetyl] benzoate (PubChem CID 155061107) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is [2-[(3S)-3-amino-2-oxoazepan-1-yl]acetyl] benzoate.

Molecular Properties

Compound Name[2-[(3S)-3-amino-2-oxoazepan-1-yl]acetyl] benzoate
PubChem CID155061107
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name[2-[(3S)-3-amino-2-oxoazepan-1-yl]acetyl] benzoate
SMILESN[C@H]1CCCCN(CC(=O)OC(=O)c2ccccc2)C1=O
InChIInChI=1S/C15H18N2O4/c16-12-8-4-5-9-17(14(12)19)10-13(18)21-15(20)11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10,16H2/t12-/m0/s1
InChIKeyABFRXAQKADSBQG-LBPRGKRZSA-N
XLogP0.71
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 [2-[(3S)-3-amino-2-oxoazepan-1-yl]acetyl] benzoate?
The IUPAC name of [2-[(3S)-3-amino-2-oxoazepan-1-yl]acetyl] benzoate (CID 155061107) is [2-[(3S)-3-amino-2-oxoazepan-1-yl]acetyl] benzoate.
What is the SMILES notation for [2-[(3S)-3-amino-2-oxoazepan-1-yl]acetyl] benzoate?
The canonical SMILES for [2-[(3S)-3-amino-2-oxoazepan-1-yl]acetyl] benzoate is N[C@H]1CCCCN(CC(=O)OC(=O)c2ccccc2)C1=O.
What is the InChIKey of [2-[(3S)-3-amino-2-oxoazepan-1-yl]acetyl] benzoate?
The InChIKey is ABFRXAQKADSBQG-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H18N2O4/c16-12-8-4-5-9-17(14(12)19)10-13(18)21-15(20)11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10,16H2/t12-/m0/s1.
What are the key properties of [2-[(3S)-3-amino-2-oxoazepan-1-yl]acetyl] benzoate?
[2-[(3S)-3-amino-2-oxoazepan-1-yl]acetyl] benzoate has a molecular weight of 290.32 g/mol, XLogP of 0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S)-3-amino-2-oxoazepan-1-yl]acetyl] benzoate is sourced from PubChem (CID 155061107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).