2-oxopropyl (6R)-6-(azepan-1-ylmethylideneamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C18H27N3O4S — CID 10249284

IUPAC2-oxopropyl (6R)-6-(azepan-1-ylmethylideneamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(=O)COC(=O)C1N2C(=O)[C@@H](/N=C/N3CCCCCC3)C2SC1(C)C
InChIInChI=1S/C18H27N3O4S/c1-12(22)10-25-17(24)14-18(2,3)26-16-13(15(23)21(14)16)19-11-20-8-6-4-5-7-9-20/h11,13-14,16H,4-10H2,1-3H3/b19-11+/t13-,14?,16?/m1/s1
InChIKeyIHGQEUVCNFLSHK-JZGQHQJZSA-N
MW381.50 g/mol
LogP1.45
Rot. Bonds5

About 2-oxopropyl (6R)-6-(azepan-1-ylmethylideneamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

2-oxopropyl (6R)-6-(azepan-1-ylmethylideneamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 10249284) has the molecular formula C18H27N3O4S and a molecular weight of 381.50 g/mol. Its IUPAC name is 2-oxopropyl (6R)-6-(azepan-1-ylmethylideneamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Name2-oxopropyl (6R)-6-(azepan-1-ylmethylideneamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID10249284
Molecular FormulaC18H27N3O4S
Molecular Weight381.50 g/mol
Exact Mass381.17
IUPAC Name2-oxopropyl (6R)-6-(azepan-1-ylmethylideneamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(=O)COC(=O)C1N2C(=O)[C@@H](/N=C/N3CCCCCC3)C2SC1(C)C
InChIInChI=1S/C18H27N3O4S/c1-12(22)10-25-17(24)14-18(2,3)26-16-13(15(23)21(14)16)19-11-20-8-6-4-5-7-9-20/h11,13-14,16H,4-10H2,1-3H3/b19-11+/t13-,14?,16?/m1/s1
InChIKeyIHGQEUVCNFLSHK-JZGQHQJZSA-N
XLogP1.45
TPSA79.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-oxopropyl (6R)-6-(azepan-1-ylmethylideneamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of 2-oxopropyl (6R)-6-(azepan-1-ylmethylideneamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 10249284) is 2-oxopropyl (6R)-6-(azepan-1-ylmethylideneamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for 2-oxopropyl (6R)-6-(azepan-1-ylmethylideneamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for 2-oxopropyl (6R)-6-(azepan-1-ylmethylideneamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC(=O)COC(=O)C1N2C(=O)[C@@H](/N=C/N3CCCCCC3)C2SC1(C)C.
What is the InChIKey of 2-oxopropyl (6R)-6-(azepan-1-ylmethylideneamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is IHGQEUVCNFLSHK-JZGQHQJZSA-N. The full InChI is InChI=1S/C18H27N3O4S/c1-12(22)10-25-17(24)14-18(2,3)26-16-13(15(23)21(14)16)19-11-20-8-6-4-5-7-9-20/h11,13-14,16H,4-10H2,1-3H3/b19-11+/t13-,14?,16?/m1/s1.
What are the key properties of 2-oxopropyl (6R)-6-(azepan-1-ylmethylideneamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
2-oxopropyl (6R)-6-(azepan-1-ylmethylideneamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 381.50 g/mol, XLogP of 1.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxopropyl (6R)-6-(azepan-1-ylmethylideneamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 10249284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).