methyl (2S,5R)-5-(3-chlorophenyl)pyrrolidine-2-carboxylate

C12H14ClNO2 — CID 67256593

IUPACmethyl (2S,5R)-5-(3-chlorophenyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@H](c2cccc(Cl)c2)N1
InChIInChI=1S/C12H14ClNO2/c1-16-12(15)11-6-5-10(14-11)8-3-2-4-9(13)7-8/h2-4,7,10-11,14H,5-6H2,1H3/t10-,11+/m1/s1
InChIKeyRSYGVBPBHWDZQL-MNOVXSKESA-N
MW239.70 g/mol
LogP2.31
Rot. Bonds2

About methyl (2S,5R)-5-(3-chlorophenyl)pyrrolidine-2-carboxylate

methyl (2S,5R)-5-(3-chlorophenyl)pyrrolidine-2-carboxylate (PubChem CID 67256593) has the molecular formula C12H14ClNO2 and a molecular weight of 239.70 g/mol. Its IUPAC name is methyl (2S,5R)-5-(3-chlorophenyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,5R)-5-(3-chlorophenyl)pyrrolidine-2-carboxylate
PubChem CID67256593
Molecular FormulaC12H14ClNO2
Molecular Weight239.70 g/mol
Exact Mass239.07
IUPAC Namemethyl (2S,5R)-5-(3-chlorophenyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@H](c2cccc(Cl)c2)N1
InChIInChI=1S/C12H14ClNO2/c1-16-12(15)11-6-5-10(14-11)8-3-2-4-9(13)7-8/h2-4,7,10-11,14H,5-6H2,1H3/t10-,11+/m1/s1
InChIKeyRSYGVBPBHWDZQL-MNOVXSKESA-N
XLogP2.31
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.70
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl (2S,5R)-5-(3-chlorophenyl)pyrrolidine-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 (2S,5R)-5-(3-chlorophenyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,5R)-5-(3-chlorophenyl)pyrrolidine-2-carboxylate (CID 67256593) is methyl (2S,5R)-5-(3-chlorophenyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,5R)-5-(3-chlorophenyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,5R)-5-(3-chlorophenyl)pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CC[C@H](c2cccc(Cl)c2)N1.
What is the InChIKey of methyl (2S,5R)-5-(3-chlorophenyl)pyrrolidine-2-carboxylate?
The InChIKey is RSYGVBPBHWDZQL-MNOVXSKESA-N. The full InChI is InChI=1S/C12H14ClNO2/c1-16-12(15)11-6-5-10(14-11)8-3-2-4-9(13)7-8/h2-4,7,10-11,14H,5-6H2,1H3/t10-,11+/m1/s1.
What are the key properties of methyl (2S,5R)-5-(3-chlorophenyl)pyrrolidine-2-carboxylate?
methyl (2S,5R)-5-(3-chlorophenyl)pyrrolidine-2-carboxylate has a molecular weight of 239.70 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,5R)-5-(3-chlorophenyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 67256593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).