methyl 2-[(6S)-6-amino-3-(hydroxymethyl)-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate

C10H16N2O4 — CID 58595266

IUPACmethyl 2-[(6S)-6-amino-3-(hydroxymethyl)-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate
SMILESCOC(=O)CN1CC(CO)=CC[C@H](N)C1=O
InChIInChI=1S/C10H16N2O4/c1-16-9(14)5-12-4-7(6-13)2-3-8(11)10(12)15/h2,8,13H,3-6,11H2,1H3/t8-/m0/s1
InChIKeyIECSXAHYGKIHSL-QMMMGPOBSA-N
MW228.25 g/mol
LogP-1.36
Rot. Bonds3

About methyl 2-[(6S)-6-amino-3-(hydroxymethyl)-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate

methyl 2-[(6S)-6-amino-3-(hydroxymethyl)-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate (PubChem CID 58595266) has the molecular formula C10H16N2O4 and a molecular weight of 228.25 g/mol. Its IUPAC name is methyl 2-[(6S)-6-amino-3-(hydroxymethyl)-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(6S)-6-amino-3-(hydroxymethyl)-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate
PubChem CID58595266
Molecular FormulaC10H16N2O4
Molecular Weight228.25 g/mol
Exact Mass228.11
IUPAC Namemethyl 2-[(6S)-6-amino-3-(hydroxymethyl)-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate
SMILESCOC(=O)CN1CC(CO)=CC[C@H](N)C1=O
InChIInChI=1S/C10H16N2O4/c1-16-9(14)5-12-4-7(6-13)2-3-8(11)10(12)15/h2,8,13H,3-6,11H2,1H3/t8-/m0/s1
InChIKeyIECSXAHYGKIHSL-QMMMGPOBSA-N
XLogP-1.36
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 5-1.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-3-(hydroxymethyl)-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate?
The IUPAC name of methyl 2-[(6S)-6-amino-3-(hydroxymethyl)-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate (CID 58595266) is methyl 2-[(6S)-6-amino-3-(hydroxymethyl)-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate.
What is the SMILES notation for methyl 2-[(6S)-6-amino-3-(hydroxymethyl)-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate?
The canonical SMILES for methyl 2-[(6S)-6-amino-3-(hydroxymethyl)-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate is COC(=O)CN1CC(CO)=CC[C@H](N)C1=O.
What is the InChIKey of methyl 2-[(6S)-6-amino-3-(hydroxymethyl)-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate?
The InChIKey is IECSXAHYGKIHSL-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H16N2O4/c1-16-9(14)5-12-4-7(6-13)2-3-8(11)10(12)15/h2,8,13H,3-6,11H2,1H3/t8-/m0/s1.
What are the key properties of methyl 2-[(6S)-6-amino-3-(hydroxymethyl)-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate?
methyl 2-[(6S)-6-amino-3-(hydroxymethyl)-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate has a molecular weight of 228.25 g/mol, XLogP of -1.36, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(6S)-6-amino-3-(hydroxymethyl)-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate is sourced from PubChem (CID 58595266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).