methyl (2R,3S,4R)-4-(2-chloroethyl)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carboxylate

C16H24ClNO5 — CID 11336915

IUPACmethyl (2R,3S,4R)-4-(2-chloroethyl)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@]1([C@@H](O)[C@@H]2C=CCCC2)NC(=O)[C@H](CCCl)[C@]1(C)O
InChIInChI=1S/C16H24ClNO5/c1-15(22)11(8-9-17)13(20)18-16(15,14(21)23-2)12(19)10-6-4-3-5-7-10/h4,6,10-12,19,22H,3,5,7-9H2,1-2H3,(H,18,20)/t10-,11+,12+,15+,16+/m1/s1
InChIKeyJVJAKTQDSOUGCF-BFPXCNAZSA-N
MW345.82 g/mol
LogP0.74
Rot. Bonds5

About methyl (2R,3S,4R)-4-(2-chloroethyl)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carboxylate

methyl (2R,3S,4R)-4-(2-chloroethyl)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carboxylate (PubChem CID 11336915) has the molecular formula C16H24ClNO5 and a molecular weight of 345.82 g/mol. Its IUPAC name is methyl (2R,3S,4R)-4-(2-chloroethyl)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,4R)-4-(2-chloroethyl)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carboxylate
PubChem CID11336915
Molecular FormulaC16H24ClNO5
Molecular Weight345.82 g/mol
Exact Mass345.13
IUPAC Namemethyl (2R,3S,4R)-4-(2-chloroethyl)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@]1([C@@H](O)[C@@H]2C=CCCC2)NC(=O)[C@H](CCCl)[C@]1(C)O
InChIInChI=1S/C16H24ClNO5/c1-15(22)11(8-9-17)13(20)18-16(15,14(21)23-2)12(19)10-6-4-3-5-7-10/h4,6,10-12,19,22H,3,5,7-9H2,1-2H3,(H,18,20)/t10-,11+,12+,15+,16+/m1/s1
InChIKeyJVJAKTQDSOUGCF-BFPXCNAZSA-N
XLogP0.74
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.82
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (2R,3S,4R)-4-(2-chloroethyl)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxopyrrolidine-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

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,4R)-4-(2-chloroethyl)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R,3S,4R)-4-(2-chloroethyl)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carboxylate (CID 11336915) is methyl (2R,3S,4R)-4-(2-chloroethyl)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R,3S,4R)-4-(2-chloroethyl)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R,3S,4R)-4-(2-chloroethyl)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carboxylate is COC(=O)[C@]1([C@@H](O)[C@@H]2C=CCCC2)NC(=O)[C@H](CCCl)[C@]1(C)O.
What is the InChIKey of methyl (2R,3S,4R)-4-(2-chloroethyl)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carboxylate?
The InChIKey is JVJAKTQDSOUGCF-BFPXCNAZSA-N. The full InChI is InChI=1S/C16H24ClNO5/c1-15(22)11(8-9-17)13(20)18-16(15,14(21)23-2)12(19)10-6-4-3-5-7-10/h4,6,10-12,19,22H,3,5,7-9H2,1-2H3,(H,18,20)/t10-,11+,12+,15+,16+/m1/s1.
What are the key properties of methyl (2R,3S,4R)-4-(2-chloroethyl)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carboxylate?
methyl (2R,3S,4R)-4-(2-chloroethyl)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carboxylate has a molecular weight of 345.82 g/mol, XLogP of 0.74, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,4R)-4-(2-chloroethyl)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 11336915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).