methyl (2S,4S,5R)-5-(2-chlorophenyl)-4-methylpyrrolidine-2-carboxylate

C13H16ClNO2 — CID 134963837

IUPACmethyl (2S,4S,5R)-5-(2-chlorophenyl)-4-methylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](C)[C@H](c2ccccc2Cl)N1
InChIInChI=1S/C13H16ClNO2/c1-8-7-11(13(16)17-2)15-12(8)9-5-3-4-6-10(9)14/h3-6,8,11-12,15H,7H2,1-2H3/t8-,11-,12+/m0/s1
InChIKeyVDXKTYJMWVYYMR-KPXOXKRLSA-N
MW253.73 g/mol
LogP2.55
Rot. Bonds2

About methyl (2S,4S,5R)-5-(2-chlorophenyl)-4-methylpyrrolidine-2-carboxylate

methyl (2S,4S,5R)-5-(2-chlorophenyl)-4-methylpyrrolidine-2-carboxylate (PubChem CID 134963837) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is methyl (2S,4S,5R)-5-(2-chlorophenyl)-4-methylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S,5R)-5-(2-chlorophenyl)-4-methylpyrrolidine-2-carboxylate
PubChem CID134963837
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Namemethyl (2S,4S,5R)-5-(2-chlorophenyl)-4-methylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](C)[C@H](c2ccccc2Cl)N1
InChIInChI=1S/C13H16ClNO2/c1-8-7-11(13(16)17-2)15-12(8)9-5-3-4-6-10(9)14/h3-6,8,11-12,15H,7H2,1-2H3/t8-,11-,12+/m0/s1
InChIKeyVDXKTYJMWVYYMR-KPXOXKRLSA-N
XLogP2.55
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4S)-4-[(2-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 54581819
(4R)-4-((2-Chlorophenyl)methyl)-L-proline--hydrogen chloride (1/1)
CID 2761973
methyl (2S,4R,5R)-4-cyano-5-phenylpyrrolidine-2-carboxylate
CID 14062335
Methyl (2S,5R)-5-phenylpyrrolidine-2-carboxylate hydrochloride
CID 66813568
methyl (2S,4S)-4-phenylpyrrolidine-2-carboxylate hydrochloride
CID 163226062
methyl (2S,4S,5R)-4-cyano-5-phenylpyrrolidine-2-carboxylate
CID 16413891
methyl (2S,4S,5R)-5-(3-chlorophenyl)-4-cyanopyrrolidine-2-carboxylate
CID 40819364
methyl (2S,4R,5R)-5-(3-chlorophenyl)-4-cyanopyrrolidine-2-carboxylate
CID 40819368
methyl (2S,4S,5R)-5-(4-chlorophenyl)-4-cyano-2-methylpyrrolidine-2-carboxylate
CID 40819383
methyl (2S,4R,5R)-5-(4-chlorophenyl)-4-cyano-2-methylpyrrolidine-2-carboxylate
CID 40819387
methyl (2S,4S,5R)-5-(2-chlorophenyl)-4-cyano-2-methylpyrrolidine-2-carboxylate
CID 44572222
methyl (2S,4R,5R)-5-(2-chlorophenyl)-4-cyano-2-methylpyrrolidine-2-carboxylate
CID 44572226

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S,5R)-5-(2-chlorophenyl)-4-methylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S,5R)-5-(2-chlorophenyl)-4-methylpyrrolidine-2-carboxylate (CID 134963837) is methyl (2S,4S,5R)-5-(2-chlorophenyl)-4-methylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S,5R)-5-(2-chlorophenyl)-4-methylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S,5R)-5-(2-chlorophenyl)-4-methylpyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](C)[C@H](c2ccccc2Cl)N1.
What is the InChIKey of methyl (2S,4S,5R)-5-(2-chlorophenyl)-4-methylpyrrolidine-2-carboxylate?
The InChIKey is VDXKTYJMWVYYMR-KPXOXKRLSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-8-7-11(13(16)17-2)15-12(8)9-5-3-4-6-10(9)14/h3-6,8,11-12,15H,7H2,1-2H3/t8-,11-,12+/m0/s1.
What are the key properties of methyl (2S,4S,5R)-5-(2-chlorophenyl)-4-methylpyrrolidine-2-carboxylate?
methyl (2S,4S,5R)-5-(2-chlorophenyl)-4-methylpyrrolidine-2-carboxylate has a molecular weight of 253.73 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S,5R)-5-(2-chlorophenyl)-4-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 134963837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).