(4-nitrophenyl)methyl (5R,6R)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

C23H19N3O8S — CID 70610277

IUPAC(4-nitrophenyl)methyl (5R,6R)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)C(C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)[C@@H](N3C(=O)c4ccccc4C3=O)[C@H]2S1=O
InChIInChI=1S/C23H19N3O8S/c1-23(2)17(22(30)34-11-12-7-9-13(10-8-12)26(31)32)25-20(29)16(21(25)35(23)33)24-18(27)14-5-3-4-6-15(14)19(24)28/h3-10,16-17,21H,11H2,1-2H3/t16-,17?,21-,35?/m1/s1
InChIKeyFSLFXEDHDYJXEO-CHYUBBTESA-N
MW497.49 g/mol
LogP1.38
Rot. Bonds5

About (4-nitrophenyl)methyl (5R,6R)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

(4-nitrophenyl)methyl (5R,6R)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 70610277) has the molecular formula C23H19N3O8S and a molecular weight of 497.49 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (5R,6R)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (5R,6R)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID70610277
Molecular FormulaC23H19N3O8S
Molecular Weight497.49 g/mol
Exact Mass497.09
IUPAC Name(4-nitrophenyl)methyl (5R,6R)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC1(C)C(C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)[C@@H](N3C(=O)c4ccccc4C3=O)[C@H]2S1=O
InChIInChI=1S/C23H19N3O8S/c1-23(2)17(22(30)34-11-12-7-9-13(10-8-12)26(31)32)25-20(29)16(21(25)35(23)33)24-18(27)14-5-3-4-6-15(14)19(24)28/h3-10,16-17,21H,11H2,1-2H3/t16-,17?,21-,35?/m1/s1
InChIKeyFSLFXEDHDYJXEO-CHYUBBTESA-N
XLogP1.38
TPSA144.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.49
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4-nitrophenyl)methyl (5R,6R)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-4,7-dioxo-4λ4-thia-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 (5S)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 22820563
(4-nitrophenyl)methyl (2S,4S,5R,6R)-3,3-dimethyl-4,7-dioxo-6-(tritylamino)-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 10941074
(4-nitrophenyl)methyl (5R)-3,3-dimethyl-4,7-dioxo-6-[(2-phenoxyacetyl)amino]-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 67928276
tert-butyl (2S,5R,6R)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 22799554
(5S)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 22788379
(4-nitrophenyl)methyl (5S)-3,3-dimethyl-6-[[2-(4-methylphenoxy)acetyl]amino]-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 22817423
(4-nitrophenyl)methyl (2S,5R,6R)-3,3-dimethyl-6-[[(5R)-6-[(4-nitrophenyl)methoxy]-5-[(4-nitrophenyl)methoxycarbonylamino]-6-oxohexanoyl]amino]-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 100913841
(4-nitrophenyl)methyl 2-[2-bromo-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-bromosulfanyl-3-methylbutanoate
CID 20534619
(4-methoxyphenyl)methyl (2S,5R,6R)-6-chloro-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 54566790
benzyl (2S,5R,6R)-3,3-dimethyl-4,7-dioxo-6-(prop-2-enoylamino)-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 18635248
(4-nitrophenyl)methyl (3R,5R)-3-methyl-3-(nitrooxymethyl)-7-oxo-6-(4,5,6,7-tetramethyl-1,3-dioxoisoindol-2-yl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 88829509
(4-methoxyphenyl)methyl (2S,4S,5S,6R)-3,3-dimethyl-4,7-dioxo-6-[(2-phenylacetyl)amino]-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 98159171

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (5R,6R)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (5R,6R)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 70610277) is (4-nitrophenyl)methyl (5R,6R)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (5R,6R)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (5R,6R)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC1(C)C(C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)[C@@H](N3C(=O)c4ccccc4C3=O)[C@H]2S1=O.
What is the InChIKey of (4-nitrophenyl)methyl (5R,6R)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is FSLFXEDHDYJXEO-CHYUBBTESA-N. The full InChI is InChI=1S/C23H19N3O8S/c1-23(2)17(22(30)34-11-12-7-9-13(10-8-12)26(31)32)25-20(29)16(21(25)35(23)33)24-18(27)14-5-3-4-6-15(14)19(24)28/h3-10,16-17,21H,11H2,1-2H3/t16-,17?,21-,35?/m1/s1.
What are the key properties of (4-nitrophenyl)methyl (5R,6R)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate?
(4-nitrophenyl)methyl (5R,6R)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 497.49 g/mol, XLogP of 1.38, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (5R,6R)-6-(1,3-dioxoisoindol-2-yl)-3,3-dimethyl-4,7-dioxo-4λ4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 70610277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).