(4-nitrophenyl)methyl (2R,3R,5S)-3-methylsulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C14H14N2O5S2 — CID 139039887

IUPAC(4-nitrophenyl)methyl (2R,3R,5S)-3-methylsulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCS[C@@H]1S[C@H]2CC(=O)N2[C@@H]1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H14N2O5S2/c1-22-14-12(15-10(17)6-11(15)23-14)13(18)21-7-8-2-4-9(5-3-8)16(19)20/h2-5,11-12,14H,6-7H2,1H3/t11-,12+,14+/m0/s1
InChIKeyJBRWDXLJKQXDAS-OUCADQQQSA-N
MW354.41 g/mol
LogP2.00
Rot. Bonds5

About (4-nitrophenyl)methyl (2R,3R,5S)-3-methylsulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

(4-nitrophenyl)methyl (2R,3R,5S)-3-methylsulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 139039887) has the molecular formula C14H14N2O5S2 and a molecular weight of 354.41 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2R,3R,5S)-3-methylsulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (2R,3R,5S)-3-methylsulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID139039887
Molecular FormulaC14H14N2O5S2
Molecular Weight354.41 g/mol
Exact Mass354.03
IUPAC Name(4-nitrophenyl)methyl (2R,3R,5S)-3-methylsulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCS[C@@H]1S[C@H]2CC(=O)N2[C@@H]1C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H14N2O5S2/c1-22-14-12(15-10(17)6-11(15)23-14)13(18)21-7-8-2-4-9(5-3-8)16(19)20/h2-5,11-12,14H,6-7H2,1H3/t11-,12+,14+/m0/s1
InChIKeyJBRWDXLJKQXDAS-OUCADQQQSA-N
XLogP2.00
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4-nitrophenyl)methyl 7-oxo-1-azabicyclo[3.2.0]hept-3-ene-2-carboxylate
CID 71440463
(4-nitrophenyl)methyl (2S,3R,5S)-3-(acetylsulfanylmethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 88629549
(4-nitrophenyl)methyl (2S,3R,5R)-3-methyl-7-oxo-3-(thiocyanatomethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 14165976
3-O,3-O'-diethyl 2-O-[(4-nitrophenyl)methyl] (2S,5R)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2,3,3-tricarboxylate
CID 11762172
(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
(4-nitrophenyl)methyl 3-benzylsulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70525010
(4-nitrophenyl)methyl (2R,5S)-3,7-dioxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 23740812
(4-nitrophenyl)methyl (2S,3R,5S)-3-methyl-4,4,7-trioxo-3-(thiocyanatomethyl)-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 88629525
(4-nitrophenyl)methyl (3Z)-7-oxo-3-(2-prop-2-enylsulfanylethylidene)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70609264
(4-nitrophenyl)methyl (2R,3S,5R)-3-(4-chlorophenyl)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 100954233

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (2R,3R,5S)-3-methylsulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (2R,3R,5S)-3-methylsulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 139039887) is (4-nitrophenyl)methyl (2R,3R,5S)-3-methylsulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (2R,3R,5S)-3-methylsulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (2R,3R,5S)-3-methylsulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CS[C@@H]1S[C@H]2CC(=O)N2[C@@H]1C(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl (2R,3R,5S)-3-methylsulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is JBRWDXLJKQXDAS-OUCADQQQSA-N. The full InChI is InChI=1S/C14H14N2O5S2/c1-22-14-12(15-10(17)6-11(15)23-14)13(18)21-7-8-2-4-9(5-3-8)16(19)20/h2-5,11-12,14H,6-7H2,1H3/t11-,12+,14+/m0/s1.
What are the key properties of (4-nitrophenyl)methyl (2R,3R,5S)-3-methylsulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
(4-nitrophenyl)methyl (2R,3R,5S)-3-methylsulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 354.41 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (2R,3R,5S)-3-methylsulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 139039887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).