(4-nitrophenyl)methyl 3-benzylsulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate

C21H20N2O5S — CID 70525010

IUPAC(4-nitrophenyl)methyl 3-benzylsulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)C1C(SCc2ccccc2)CC2CC(=O)N21
InChIInChI=1S/C21H20N2O5S/c24-19-11-17-10-18(29-13-15-4-2-1-3-5-15)20(22(17)19)21(25)28-12-14-6-8-16(9-7-14)23(26)27/h1-9,17-18,20H,10-13H2
InChIKeyJHVUPHNZNYPVKS-UHFFFAOYSA-N
MW412.47 g/mol
LogP3.31
Rot. Bonds7

About (4-nitrophenyl)methyl 3-benzylsulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate

(4-nitrophenyl)methyl 3-benzylsulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 70525010) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 3-benzylsulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 3-benzylsulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID70525010
Molecular FormulaC21H20N2O5S
Molecular Weight412.47 g/mol
Exact Mass412.11
IUPAC Name(4-nitrophenyl)methyl 3-benzylsulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESO=C(OCc1ccc([N+](=O)[O-])cc1)C1C(SCc2ccccc2)CC2CC(=O)N21
InChIInChI=1S/C21H20N2O5S/c24-19-11-17-10-18(29-13-15-4-2-1-3-5-15)20(22(17)19)21(25)28-12-14-6-8-16(9-7-14)23(26)27/h1-9,17-18,20H,10-13H2
InChIKeyJHVUPHNZNYPVKS-UHFFFAOYSA-N
XLogP3.31
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4-nitrophenyl)methyl 3-benzylsulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

(4-nitrophenyl)methyl 3-(2-acetyloxyethylsulfanyl)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70526131
(4-nitrophenyl)methyl 3-[2-(dimethylamino)ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70525386
(4-nitrophenyl)methyl (2S,3R)-3-[2-(methylcarbamoyloxy)ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70526450
benzyl (2R,3S)-3-ethylsulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70515752
benzyl 3-tert-butylsulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 20526355
(4-nitrophenyl)methyl (2R,3R,5S)-3-methylsulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 139039887
(4-nitrophenyl)methyl (2R,3S,6S)-6-ethyl-3-ethylsulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70533546
(4-nitrophenyl)methyl 6-ethyl-3-ethylsulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70525762
(4-nitrophenyl)methyl 7-oxo-1-azabicyclo[3.2.0]hept-3-ene-2-carboxylate
CID 71440463
(4-nitrophenyl)methyl (2R,3S,5R)-3-(4-chlorophenyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 100954233
(4-nitrophenyl)methyl (2R,5S)-3,7-dioxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 23740812
(4-nitrophenyl)methyl (2R,3R,5R)-7-oxo-3-[4-(trifluoromethyl)phenyl]-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 100954234

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 3-benzylsulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl 3-benzylsulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 70525010) is (4-nitrophenyl)methyl 3-benzylsulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl 3-benzylsulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl 3-benzylsulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate is O=C(OCc1ccc([N+](=O)[O-])cc1)C1C(SCc2ccccc2)CC2CC(=O)N21.
What is the InChIKey of (4-nitrophenyl)methyl 3-benzylsulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is JHVUPHNZNYPVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5S/c24-19-11-17-10-18(29-13-15-4-2-1-3-5-15)20(22(17)19)21(25)28-12-14-6-8-16(9-7-14)23(26)27/h1-9,17-18,20H,10-13H2.
What are the key properties of (4-nitrophenyl)methyl 3-benzylsulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?
(4-nitrophenyl)methyl 3-benzylsulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 412.47 g/mol, XLogP of 3.31, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 3-benzylsulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 70525010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).