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

C14H22N2O5 — CID 58595248

IUPACmethyl 2-[(6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate
SMILESCOC(=O)CN1CC=CC[C@H](NC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C14H22N2O5/c1-14(2,3)21-13(19)15-10-7-5-6-8-16(12(10)18)9-11(17)20-4/h5-6,10H,7-9H2,1-4H3,(H,15,19)/t10-/m0/s1
InChIKeyRVNNLVXBSWSFJA-JTQLQIEISA-N
MW298.34 g/mol
LogP0.84
Rot. Bonds3

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

methyl 2-[(6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate (PubChem CID 58595248) has the molecular formula C14H22N2O5 and a molecular weight of 298.34 g/mol. Its IUPAC name is methyl 2-[(6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate
PubChem CID58595248
Molecular FormulaC14H22N2O5
Molecular Weight298.34 g/mol
Exact Mass298.15
IUPAC Namemethyl 2-[(6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate
SMILESCOC(=O)CN1CC=CC[C@H](NC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C14H22N2O5/c1-14(2,3)21-13(19)15-10-7-5-6-8-16(12(10)18)9-11(17)20-4/h5-6,10H,7-9H2,1-4H3,(H,15,19)/t10-/m0/s1
InChIKeyRVNNLVXBSWSFJA-JTQLQIEISA-N
XLogP0.84
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[(6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate?
The IUPAC name of methyl 2-[(6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate (CID 58595248) is methyl 2-[(6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate.
What is the SMILES notation for methyl 2-[(6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate?
The canonical SMILES for methyl 2-[(6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate is COC(=O)CN1CC=CC[C@H](NC(=O)OC(C)(C)C)C1=O.
What is the InChIKey of methyl 2-[(6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate?
The InChIKey is RVNNLVXBSWSFJA-JTQLQIEISA-N. The full InChI is InChI=1S/C14H22N2O5/c1-14(2,3)21-13(19)15-10-7-5-6-8-16(12(10)18)9-11(17)20-4/h5-6,10H,7-9H2,1-4H3,(H,15,19)/t10-/m0/s1.
What are the key properties of methyl 2-[(6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate?
methyl 2-[(6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate has a molecular weight of 298.34 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate is sourced from PubChem (CID 58595248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).