methyl (2S,3R)-2-(4-chlorophenyl)pyrrolidine-3-carboxylate

C12H14ClNO2 — CID 11207186

IUPACmethyl (2S,3R)-2-(4-chlorophenyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CCN[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C12H14ClNO2/c1-16-12(15)10-6-7-14-11(10)8-2-4-9(13)5-3-8/h2-5,10-11,14H,6-7H2,1H3/t10-,11-/m1/s1
InChIKeyQKLYFEQFNHOFEP-GHMZBOCLSA-N
MW239.70 g/mol
LogP2.16
Rot. Bonds2

About methyl (2S,3R)-2-(4-chlorophenyl)pyrrolidine-3-carboxylate

methyl (2S,3R)-2-(4-chlorophenyl)pyrrolidine-3-carboxylate (PubChem CID 11207186) has the molecular formula C12H14ClNO2 and a molecular weight of 239.70 g/mol. Its IUPAC name is methyl (2S,3R)-2-(4-chlorophenyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R)-2-(4-chlorophenyl)pyrrolidine-3-carboxylate
PubChem CID11207186
Molecular FormulaC12H14ClNO2
Molecular Weight239.70 g/mol
Exact Mass239.07
IUPAC Namemethyl (2S,3R)-2-(4-chlorophenyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CCN[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C12H14ClNO2/c1-16-12(15)10-6-7-14-11(10)8-2-4-9(13)5-3-8/h2-5,10-11,14H,6-7H2,1H3/t10-,11-/m1/s1
InChIKeyQKLYFEQFNHOFEP-GHMZBOCLSA-N
XLogP2.16
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 ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-phenylpyrrolidine-3-carboxylate
CID 12955149
methyl (2R,3R)-2-(3,4-dichlorophenyl)pyrrolidine-3-carboxylate
CID 51432981
(2S,3S)-2-(4-chlorophenyl)pyrrolidine-3-carboxylic acid
CID 7141550
(3S)-2-(4-chlorophenyl)pyrrolidine-3-carboxylic acid
CID 17389652
methyl (2S,3R)-2-(4-nitrophenyl)pyrrolidine-3-carboxylate
CID 11482085
methyl (2R,3R)-2-(2,4-dichlorophenyl)pyrrolidine-3-carboxylate
CID 51616375
(3S)-2-(4-chlorophenyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 17389651
methyl (3S)-2-(2,6-dichlorophenyl)pyrrolidine-3-carboxylate
CID 17389578
methyl 2-(4-hydroxyphenyl)piperidine-3-carboxylate
CID 105496106
2-(4-chlorophenyl)-3-(methoxymethyl)pyrrolidine
CID 105483527
ethyl (2R,3R)-2-(3-chlorophenyl)pyrrolidine-3-carboxylate
CID 129452952
methyl (2R,5S)-5-(4-chlorophenyl)piperidine-2-carboxylate
CID 96530360

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-(4-chlorophenyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl (2S,3R)-2-(4-chlorophenyl)pyrrolidine-3-carboxylate (CID 11207186) is methyl (2S,3R)-2-(4-chlorophenyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (2S,3R)-2-(4-chlorophenyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (2S,3R)-2-(4-chlorophenyl)pyrrolidine-3-carboxylate is COC(=O)[C@@H]1CCN[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of methyl (2S,3R)-2-(4-chlorophenyl)pyrrolidine-3-carboxylate?
The InChIKey is QKLYFEQFNHOFEP-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H14ClNO2/c1-16-12(15)10-6-7-14-11(10)8-2-4-9(13)5-3-8/h2-5,10-11,14H,6-7H2,1H3/t10-,11-/m1/s1.
What are the key properties of methyl (2S,3R)-2-(4-chlorophenyl)pyrrolidine-3-carboxylate?
methyl (2S,3R)-2-(4-chlorophenyl)pyrrolidine-3-carboxylate has a molecular weight of 239.70 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2-(4-chlorophenyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 11207186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).