methyl (3S)-1-(3-chlorophenyl)pyrrolidine-3-carboxylate

C12H14ClNO2 — CID 124638264

IUPACmethyl (3S)-1-(3-chlorophenyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCN(c2cccc(Cl)c2)C1
InChIInChI=1S/C12H14ClNO2/c1-16-12(15)9-5-6-14(8-9)11-4-2-3-10(13)7-11/h2-4,7,9H,5-6,8H2,1H3/t9-/m0/s1
InChIKeyYQNAUGYENARGLY-VIFPVBQESA-N
MW239.70 g/mol
LogP2.34
Rot. Bonds2

About methyl (3S)-1-(3-chlorophenyl)pyrrolidine-3-carboxylate

methyl (3S)-1-(3-chlorophenyl)pyrrolidine-3-carboxylate (PubChem CID 124638264) has the molecular formula C12H14ClNO2 and a molecular weight of 239.70 g/mol. Its IUPAC name is methyl (3S)-1-(3-chlorophenyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-1-(3-chlorophenyl)pyrrolidine-3-carboxylate
PubChem CID124638264
Molecular FormulaC12H14ClNO2
Molecular Weight239.70 g/mol
Exact Mass239.07
IUPAC Namemethyl (3S)-1-(3-chlorophenyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCN(c2cccc(Cl)c2)C1
InChIInChI=1S/C12H14ClNO2/c1-16-12(15)9-5-6-14(8-9)11-4-2-3-10(13)7-11/h2-4,7,9H,5-6,8H2,1H3/t9-/m0/s1
InChIKeyYQNAUGYENARGLY-VIFPVBQESA-N
XLogP2.34
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.70
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-(3-acetylphenyl)pyrrolidine-3-carboxylate
CID 117028370
methyl 1-(3,4-dimethoxyphenyl)pyrrolidine-3-carboxylate
CID 83981204
methyl 1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrrolidine-3-carboxylate
CID 59354441
methyl 1-(4-bromophenyl)pyrrolidine-3-carboxylate
CID 83981693
methyl (3R)-1-(2-fluoro-4-pyridinyl)pyrrolidine-3-carboxylate
CID 129497903
(3S)-1-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 28875723
N-tert-butyl-1-(3-chlorophenyl)piperidine-4-carboxamide
CID 17152865
1-(3-chlorophenyl)-N-(4-methoxyphenyl)piperidine-4-carboxamide
CID 17152909
methyl 1-(3-chloro-4-methylphenyl)piperidine-4-carboxylate
CID 117028048
N-(4-chloro-2,5-dimethoxyphenyl)-1-(3-chlorophenyl)piperidine-4-carboxamide
CID 17153018
methyl 1-(4-chloro-2-methylphenyl)piperidine-3-carboxylate
CID 117028082
methyl 1-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylate
CID 112733586

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-(3-chlorophenyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S)-1-(3-chlorophenyl)pyrrolidine-3-carboxylate (CID 124638264) is methyl (3S)-1-(3-chlorophenyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S)-1-(3-chlorophenyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S)-1-(3-chlorophenyl)pyrrolidine-3-carboxylate is COC(=O)[C@H]1CCN(c2cccc(Cl)c2)C1.
What is the InChIKey of methyl (3S)-1-(3-chlorophenyl)pyrrolidine-3-carboxylate?
The InChIKey is YQNAUGYENARGLY-VIFPVBQESA-N. The full InChI is InChI=1S/C12H14ClNO2/c1-16-12(15)9-5-6-14(8-9)11-4-2-3-10(13)7-11/h2-4,7,9H,5-6,8H2,1H3/t9-/m0/s1.
What are the key properties of methyl (3S)-1-(3-chlorophenyl)pyrrolidine-3-carboxylate?
methyl (3S)-1-(3-chlorophenyl)pyrrolidine-3-carboxylate has a molecular weight of 239.70 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-1-(3-chlorophenyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 124638264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).