methyl (3S,4S)-4-(2-chloro-4-methylphenyl)pyrrolidine-3-carboxylate

C13H16ClNO2 — CID 129494072

IUPACmethyl (3S,4S)-4-(2-chloro-4-methylphenyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CNC[C@@H]1c1ccc(C)cc1Cl
InChIInChI=1S/C13H16ClNO2/c1-8-3-4-9(12(14)5-8)10-6-15-7-11(10)13(16)17-2/h3-5,10-11,15H,6-7H2,1-2H3/t10-,11-/m1/s1
InChIKeyWMGICSLBYXLPRF-GHMZBOCLSA-N
MW253.73 g/mol
LogP2.12
Rot. Bonds2

About methyl (3S,4S)-4-(2-chloro-4-methylphenyl)pyrrolidine-3-carboxylate

methyl (3S,4S)-4-(2-chloro-4-methylphenyl)pyrrolidine-3-carboxylate (PubChem CID 129494072) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is methyl (3S,4S)-4-(2-chloro-4-methylphenyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4S)-4-(2-chloro-4-methylphenyl)pyrrolidine-3-carboxylate
PubChem CID129494072
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Namemethyl (3S,4S)-4-(2-chloro-4-methylphenyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CNC[C@@H]1c1ccc(C)cc1Cl
InChIInChI=1S/C13H16ClNO2/c1-8-3-4-9(12(14)5-8)10-6-15-7-11(10)13(16)17-2/h3-5,10-11,15H,6-7H2,1-2H3/t10-,11-/m1/s1
InChIKeyWMGICSLBYXLPRF-GHMZBOCLSA-N
XLogP2.12
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 ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S)-4-(2-chloro-4-methylphenyl)pyrrolidine-3-carboxylic acid
CID 129494174
methyl (3R,4S)-4-(3-methylphenyl)pyrrolidine-3-carboxylate
CID 53484902
methyl (3R,4S)-4-(3,4-dichlorophenyl)pyrrolidine-3-carboxylate;hydrochloride
CID 67232915
methyl (3S,4R)-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylate;hydrochloride
CID 86685838
[(3R,4R)-4-(2-chloro-4-methylphenyl)pyrrolidin-3-yl]methanol
CID 129493656
methyl (3R,4R)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylate
CID 51441231
ethyl 4-(2-chlorophenyl)pyrrolidine-3-carboxylate
CID 134162600
(3R,4S)-3-(2-chloro-4-methylphenyl)-4-(fluoromethyl)pyrrolidine
CID 129492900
methyl (3S,4S)-4-(3-hydroxyphenyl)pyrrolidine-3-carboxylate
CID 129463071
methyl (3S,4S)-4-(5-chloro-2-pyridinyl)pyrrolidine-3-carboxylate
CID 57436785
methyl 4-(5-methylthiophen-2-yl)pyrrolidine-3-carboxylate
CID 121199335
methyl (3R,4S)-4-(5-methylfuran-2-yl)pyrrolidine-3-carboxylate
CID 129413869

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-4-(2-chloro-4-methylphenyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S,4S)-4-(2-chloro-4-methylphenyl)pyrrolidine-3-carboxylate (CID 129494072) is methyl (3S,4S)-4-(2-chloro-4-methylphenyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S,4S)-4-(2-chloro-4-methylphenyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S,4S)-4-(2-chloro-4-methylphenyl)pyrrolidine-3-carboxylate is COC(=O)[C@@H]1CNC[C@@H]1c1ccc(C)cc1Cl.
What is the InChIKey of methyl (3S,4S)-4-(2-chloro-4-methylphenyl)pyrrolidine-3-carboxylate?
The InChIKey is WMGICSLBYXLPRF-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-8-3-4-9(12(14)5-8)10-6-15-7-11(10)13(16)17-2/h3-5,10-11,15H,6-7H2,1-2H3/t10-,11-/m1/s1.
What are the key properties of methyl (3S,4S)-4-(2-chloro-4-methylphenyl)pyrrolidine-3-carboxylate?
methyl (3S,4S)-4-(2-chloro-4-methylphenyl)pyrrolidine-3-carboxylate has a molecular weight of 253.73 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-4-(2-chloro-4-methylphenyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 129494072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).