(4-chloro-3-nitrophenyl)methyl (3S)-1-cyclopropyl-5-oxopyrrolidine-3-carboxylate

C15H15ClN2O5 — CID 95347372

IUPAC(4-chloro-3-nitrophenyl)methyl (3S)-1-cyclopropyl-5-oxopyrrolidine-3-carboxylate
SMILESO=C(OCc1ccc(Cl)c([N+](=O)[O-])c1)[C@H]1CC(=O)N(C2CC2)C1
InChIInChI=1S/C15H15ClN2O5/c16-12-4-1-9(5-13(12)18(21)22)8-23-15(20)10-6-14(19)17(7-10)11-2-3-11/h1,4-5,10-11H,2-3,6-8H2/t10-/m0/s1
InChIKeyKNWMRDQVPCWKFN-JTQLQIEISA-N
MW338.75 g/mol
LogP2.30
Rot. Bonds5

About (4-chloro-3-nitrophenyl)methyl (3S)-1-cyclopropyl-5-oxopyrrolidine-3-carboxylate

(4-chloro-3-nitrophenyl)methyl (3S)-1-cyclopropyl-5-oxopyrrolidine-3-carboxylate (PubChem CID 95347372) has the molecular formula C15H15ClN2O5 and a molecular weight of 338.75 g/mol. Its IUPAC name is (4-chloro-3-nitrophenyl)methyl (3S)-1-cyclopropyl-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(4-chloro-3-nitrophenyl)methyl (3S)-1-cyclopropyl-5-oxopyrrolidine-3-carboxylate
PubChem CID95347372
Molecular FormulaC15H15ClN2O5
Molecular Weight338.75 g/mol
Exact Mass338.07
IUPAC Name(4-chloro-3-nitrophenyl)methyl (3S)-1-cyclopropyl-5-oxopyrrolidine-3-carboxylate
SMILESO=C(OCc1ccc(Cl)c([N+](=O)[O-])c1)[C@H]1CC(=O)N(C2CC2)C1
InChIInChI=1S/C15H15ClN2O5/c16-12-4-1-9(5-13(12)18(21)22)8-23-15(20)10-6-14(19)17(7-10)11-2-3-11/h1,4-5,10-11H,2-3,6-8H2/t10-/m0/s1
InChIKeyKNWMRDQVPCWKFN-JTQLQIEISA-N
XLogP2.30
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.75
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4-chloro-3-nitrophenyl)methyl (3S)-1-cyclopropyl-5-oxopyrrolidine-3-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

[2-[2-(2-chlorobenzoyl)hydrazinyl]-2-oxoethyl] (3S)-1-cyclohexyl-5-oxopyrrolidine-3-carboxylate
CID 9166154
(4-bromophenyl)methyl (3S)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 41137506
N-(2-chloro-5-nitrophenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide
CID 17257412
1-[(4-chloro-3-nitrophenyl)methyl]pyrrolidine-3-carboxamide
CID 103795236
(3-chlorophenyl)methyl 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 7835650
[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (3R)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate
CID 8640863
ethyl (3R)-1-cyclopentyl-5-oxopyrrolidine-3-carboxylate
CID 94077568
(2-chloro-5-methylphenyl) 1-cyclopentyl-5-oxopyrrolidine-3-carboxylate
CID 78791620
(4-nitrophenyl)methyl (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1096995
[2-(4-chloroanilino)-2-oxoethyl] (3R)-1-cyclohexyl-5-oxopyrrolidine-3-carboxylate
CID 124579992
(4-nitrophenyl)methyl 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 2872535
N-[(4-chloro-3-nitrophenyl)methyl]cyclopropanecarboxamide
CID 90019905

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-nitrophenyl)methyl (3S)-1-cyclopropyl-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of (4-chloro-3-nitrophenyl)methyl (3S)-1-cyclopropyl-5-oxopyrrolidine-3-carboxylate (CID 95347372) is (4-chloro-3-nitrophenyl)methyl (3S)-1-cyclopropyl-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for (4-chloro-3-nitrophenyl)methyl (3S)-1-cyclopropyl-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for (4-chloro-3-nitrophenyl)methyl (3S)-1-cyclopropyl-5-oxopyrrolidine-3-carboxylate is O=C(OCc1ccc(Cl)c([N+](=O)[O-])c1)[C@H]1CC(=O)N(C2CC2)C1.
What is the InChIKey of (4-chloro-3-nitrophenyl)methyl (3S)-1-cyclopropyl-5-oxopyrrolidine-3-carboxylate?
The InChIKey is KNWMRDQVPCWKFN-JTQLQIEISA-N. The full InChI is InChI=1S/C15H15ClN2O5/c16-12-4-1-9(5-13(12)18(21)22)8-23-15(20)10-6-14(19)17(7-10)11-2-3-11/h1,4-5,10-11H,2-3,6-8H2/t10-/m0/s1.
What are the key properties of (4-chloro-3-nitrophenyl)methyl (3S)-1-cyclopropyl-5-oxopyrrolidine-3-carboxylate?
(4-chloro-3-nitrophenyl)methyl (3S)-1-cyclopropyl-5-oxopyrrolidine-3-carboxylate has a molecular weight of 338.75 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-nitrophenyl)methyl (3S)-1-cyclopropyl-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 95347372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).