(4-nitrophenyl)methyl 6-[2-fluoroethyl(methylsulfonyl)amino]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate

C17H18FN3O8S — CID 21271396

IUPAC(4-nitrophenyl)methyl 6-[2-fluoroethyl(methylsulfonyl)amino]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCS(=O)(=O)N(CCF)C1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)C(=O)CC12
InChIInChI=1S/C17H18FN3O8S/c1-30(27,28)19(7-6-18)14-12-8-13(22)15(20(12)16(14)23)17(24)29-9-10-2-4-11(5-3-10)21(25)26/h2-5,12,14-15H,6-9H2,1H3
InChIKeyINUORKKVWNMIQL-UHFFFAOYSA-N
MW443.41 g/mol
LogP-0.21
Rot. Bonds8

About (4-nitrophenyl)methyl 6-[2-fluoroethyl(methylsulfonyl)amino]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate

(4-nitrophenyl)methyl 6-[2-fluoroethyl(methylsulfonyl)amino]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 21271396) has the molecular formula C17H18FN3O8S and a molecular weight of 443.41 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 6-[2-fluoroethyl(methylsulfonyl)amino]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 6-[2-fluoroethyl(methylsulfonyl)amino]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID21271396
Molecular FormulaC17H18FN3O8S
Molecular Weight443.41 g/mol
Exact Mass443.08
IUPAC Name(4-nitrophenyl)methyl 6-[2-fluoroethyl(methylsulfonyl)amino]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCS(=O)(=O)N(CCF)C1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)C(=O)CC12
InChIInChI=1S/C17H18FN3O8S/c1-30(27,28)19(7-6-18)14-12-8-13(22)15(20(12)16(14)23)17(24)29-9-10-2-4-11(5-3-10)21(25)26/h2-5,12,14-15H,6-9H2,1H3
InChIKeyINUORKKVWNMIQL-UHFFFAOYSA-N
XLogP-0.21
TPSA144.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.41
LogP ≤ 5-0.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4-nitrophenyl)methyl 6-[2-fluoroethyl(methylsulfonyl)amino]-3,7-dioxo-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 (5R,6S)-6-(2-hydroxyethyl)-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 57295537
(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 (2S,3R,5R)-3-methyl-7-oxo-3-(thiocyanatomethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 14165976
(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 (2R,5S)-3,7-dioxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 23740812
(4-nitrophenyl)methyl 3-[2-(dimethylamino)ethylsulfanyl]-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70525386
(4-nitrophenyl)methyl 7-oxo-1-azabicyclo[3.2.0]hept-3-ene-2-carboxylate
CID 71440463
(4-nitrophenyl)methyl 6-(1-hydroxyethyl)-5-methyl-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 14394982
(4-nitrophenyl)methyl 7-amino-3-chloro-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 21314184
(4-nitrophenyl)methyl (2S,5R)-6,6-dibromo-3,3-dimethyl-4,4,7-trioxo-4λ6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 98044954
(4-nitrophenyl)methyl (5R,6R)-6-(dimethylaminomethylideneamino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70542895
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

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 6-[2-fluoroethyl(methylsulfonyl)amino]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl 6-[2-fluoroethyl(methylsulfonyl)amino]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 21271396) is (4-nitrophenyl)methyl 6-[2-fluoroethyl(methylsulfonyl)amino]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl 6-[2-fluoroethyl(methylsulfonyl)amino]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl 6-[2-fluoroethyl(methylsulfonyl)amino]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate is CS(=O)(=O)N(CCF)C1C(=O)N2C(C(=O)OCc3ccc([N+](=O)[O-])cc3)C(=O)CC12.
What is the InChIKey of (4-nitrophenyl)methyl 6-[2-fluoroethyl(methylsulfonyl)amino]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is INUORKKVWNMIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O8S/c1-30(27,28)19(7-6-18)14-12-8-13(22)15(20(12)16(14)23)17(24)29-9-10-2-4-11(5-3-10)21(25)26/h2-5,12,14-15H,6-9H2,1H3.
What are the key properties of (4-nitrophenyl)methyl 6-[2-fluoroethyl(methylsulfonyl)amino]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?
(4-nitrophenyl)methyl 6-[2-fluoroethyl(methylsulfonyl)amino]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 443.41 g/mol, XLogP of -0.21, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 6-[2-fluoroethyl(methylsulfonyl)amino]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 21271396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).