(4-nitrophenyl)methyl (5R)-3,6-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate

C15H16N2O5S — CID 70359388

IUPAC(4-nitrophenyl)methyl (5R)-3,6-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
SMILESCC1C(=O)N2CC(C)(C(=O)OCc3ccc([N+](=O)[O-])cc3)S[C@H]12
InChIInChI=1S/C15H16N2O5S/c1-9-12(18)16-8-15(2,23-13(9)16)14(19)22-7-10-3-5-11(6-4-10)17(20)21/h3-6,9,13H,7-8H2,1-2H3/t9?,13-,15?/m1/s1
InChIKeySCSZERUGAOHWIW-KWCGZIOASA-N
MW336.37 g/mol
LogP1.95
Rot. Bonds4

About (4-nitrophenyl)methyl (5R)-3,6-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate

(4-nitrophenyl)methyl (5R)-3,6-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate (PubChem CID 70359388) has the molecular formula C15H16N2O5S and a molecular weight of 336.37 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (5R)-3,6-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (5R)-3,6-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
PubChem CID70359388
Molecular FormulaC15H16N2O5S
Molecular Weight336.37 g/mol
Exact Mass336.08
IUPAC Name(4-nitrophenyl)methyl (5R)-3,6-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
SMILESCC1C(=O)N2CC(C)(C(=O)OCc3ccc([N+](=O)[O-])cc3)S[C@H]12
InChIInChI=1S/C15H16N2O5S/c1-9-12(18)16-8-15(2,23-13(9)16)14(19)22-7-10-3-5-11(6-4-10)17(20)21/h3-6,9,13H,7-8H2,1-2H3/t9?,13-,15?/m1/s1
InChIKeySCSZERUGAOHWIW-KWCGZIOASA-N
XLogP1.95
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 51.95
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 (5R)-3,6-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate with MolForge

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Related Compounds

(4-nitrophenyl)methyl (6R)-7-acetamido-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 70632389
(4-nitrophenyl)methyl (5R)-3-(2-acetamidoethylsulfanyl)-6-ethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
CID 88605469
(4-nitrophenyl)methyl (3R,5R,6R)-6-amino-3-(4-chlorophenyl)sulfanyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
CID 139632211
(4-nitrophenyl)methyl (3R,5R,6R)-3-methyl-4,7-dioxo-6-[(2-phenylacetyl)amino]-4λ4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
CID 139675474
(4-nitrophenyl)methyl (5R)-3-ethoxy-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
CID 70410552
(4-nitrophenyl)methyl (5R)-2-acetamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 88783269
(4-nitrophenyl)methyl (2S,5R,6R)-3,3-dimethyl-7-oxo-6-(2,2,5,5-tetramethyl-1,2,5-azadisilolidin-1-yl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 13276384
(4-nitrophenyl)methyl (6R)-3-methylsulfonyloxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 88646116
(4-nitrophenyl)methyl 6-amino-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 12803330
(4-nitrophenyl)methyl (6R)-7-(N-acetyl-4-methoxyanilino)-3-hydroxy-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylate
CID 70615075
(4-nitrophenyl)methyl 3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
CID 175934041
(4-nitrophenyl)methyl (3R,5R,6R)-6-amino-3-[3-(benzylideneamino)-2-oxoimidazolidin-1-yl]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate
CID 54330068

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (5R)-3,6-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (5R)-3,6-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate (CID 70359388) is (4-nitrophenyl)methyl (5R)-3,6-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (5R)-3,6-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (5R)-3,6-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate is CC1C(=O)N2CC(C)(C(=O)OCc3ccc([N+](=O)[O-])cc3)S[C@H]12.
What is the InChIKey of (4-nitrophenyl)methyl (5R)-3,6-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate?
The InChIKey is SCSZERUGAOHWIW-KWCGZIOASA-N. The full InChI is InChI=1S/C15H16N2O5S/c1-9-12(18)16-8-15(2,23-13(9)16)14(19)22-7-10-3-5-11(6-4-10)17(20)21/h3-6,9,13H,7-8H2,1-2H3/t9?,13-,15?/m1/s1.
What are the key properties of (4-nitrophenyl)methyl (5R)-3,6-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate?
(4-nitrophenyl)methyl (5R)-3,6-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate has a molecular weight of 336.37 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (5R)-3,6-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylate is sourced from PubChem (CID 70359388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).