methyl 2-[(6S)-6-amino-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate

C9H14N2O3 — CID 58595232

IUPACmethyl 2-[(6S)-6-amino-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate
SMILESCOC(=O)CN1CC=CC[C@H](N)C1=O
InChIInChI=1S/C9H14N2O3/c1-14-8(12)6-11-5-3-2-4-7(10)9(11)13/h2-3,7H,4-6,10H2,1H3/t7-/m0/s1
InChIKeyIATUSMWPTLNHQO-ZETCQYMHSA-N
MW198.22 g/mol
LogP-0.72
Rot. Bonds2

About methyl 2-[(6S)-6-amino-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate

methyl 2-[(6S)-6-amino-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate (PubChem CID 58595232) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is methyl 2-[(6S)-6-amino-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(6S)-6-amino-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate
PubChem CID58595232
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Namemethyl 2-[(6S)-6-amino-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate
SMILESCOC(=O)CN1CC=CC[C@H](N)C1=O
InChIInChI=1S/C9H14N2O3/c1-14-8(12)6-11-5-3-2-4-7(10)9(11)13/h2-3,7H,4-6,10H2,1H3/t7-/m0/s1
InChIKeyIATUSMWPTLNHQO-ZETCQYMHSA-N
XLogP-0.72
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 5-0.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(6S)-6-amino-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate?
The IUPAC name of methyl 2-[(6S)-6-amino-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate (CID 58595232) is methyl 2-[(6S)-6-amino-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate.
What is the SMILES notation for methyl 2-[(6S)-6-amino-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate?
The canonical SMILES for methyl 2-[(6S)-6-amino-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate is COC(=O)CN1CC=CC[C@H](N)C1=O.
What is the InChIKey of methyl 2-[(6S)-6-amino-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate?
The InChIKey is IATUSMWPTLNHQO-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-14-8(12)6-11-5-3-2-4-7(10)9(11)13/h2-3,7H,4-6,10H2,1H3/t7-/m0/s1.
What are the key properties of methyl 2-[(6S)-6-amino-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate?
methyl 2-[(6S)-6-amino-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate has a molecular weight of 198.22 g/mol, XLogP of -0.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(6S)-6-amino-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate is sourced from PubChem (CID 58595232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).