(3R,4R)-4-(3-chlorophenyl)-1-methylpyrrolidine-3-carboxylic acid

C12H14ClNO2 — CID 99962566

IUPAC(3R,4R)-4-(3-chlorophenyl)-1-methylpyrrolidine-3-carboxylic acid
SMILESCN1C[C@H](C(=O)O)[C@H](c2cccc(Cl)c2)C1
InChIInChI=1S/C12H14ClNO2/c1-14-6-10(11(7-14)12(15)16)8-3-2-4-9(13)5-8/h2-5,10-11H,6-7H2,1H3,(H,15,16)/t10-,11-/m0/s1
InChIKeyLYKVXZWRFQNWBF-QWRGUYRKSA-N
MW239.70 g/mol
LogP2.07
Rot. Bonds2

About (3R,4R)-4-(3-chlorophenyl)-1-methylpyrrolidine-3-carboxylic acid

(3R,4R)-4-(3-chlorophenyl)-1-methylpyrrolidine-3-carboxylic acid (PubChem CID 99962566) has the molecular formula C12H14ClNO2 and a molecular weight of 239.70 g/mol. Its IUPAC name is (3R,4R)-4-(3-chlorophenyl)-1-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-(3-chlorophenyl)-1-methylpyrrolidine-3-carboxylic acid
PubChem CID99962566
Molecular FormulaC12H14ClNO2
Molecular Weight239.70 g/mol
Exact Mass239.07
IUPAC Name(3R,4R)-4-(3-chlorophenyl)-1-methylpyrrolidine-3-carboxylic acid
SMILESCN1C[C@H](C(=O)O)[C@H](c2cccc(Cl)c2)C1
InChIInChI=1S/C12H14ClNO2/c1-14-6-10(11(7-14)12(15)16)8-3-2-4-9(13)5-8/h2-5,10-11H,6-7H2,1H3,(H,15,16)/t10-,11-/m0/s1
InChIKeyLYKVXZWRFQNWBF-QWRGUYRKSA-N
XLogP2.07
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.70
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R,4S)-4-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 99962565
(3R,4R)-4-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 99962564
(3S,4S)-4-(2,4-dichlorophenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 124675449
2-(3-chlorophenyl)cyclopropane-1-carboxylic acid
CID 23423018
(3R,4S)-1-benzyl-4-(3-chlorophenyl)pyrrolidine-3-carboxylic acid
CID 46839560
4-(3,4-difluorophenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 134162457
(3S,4R)-1-methyl-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid
CID 124669579
1-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]ethanone
CID 39239299
(3S,4R)-4-(3-chlorophenyl)pyrrolidine-3-carboxylic acid
CID 2762108
(3S,4R)-4-(3,4-dimethoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 124858013
(3S,4R)-1-(3-chlorobenzoyl)-4-phenylpyrrolidine-3-carboxylic acid
CID 166330987
(3S,4R)-4-(4-aminophenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 99986899

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-(3-chlorophenyl)-1-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-(3-chlorophenyl)-1-methylpyrrolidine-3-carboxylic acid (CID 99962566) is (3R,4R)-4-(3-chlorophenyl)-1-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-(3-chlorophenyl)-1-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-(3-chlorophenyl)-1-methylpyrrolidine-3-carboxylic acid is CN1C[C@H](C(=O)O)[C@H](c2cccc(Cl)c2)C1.
What is the InChIKey of (3R,4R)-4-(3-chlorophenyl)-1-methylpyrrolidine-3-carboxylic acid?
The InChIKey is LYKVXZWRFQNWBF-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H14ClNO2/c1-14-6-10(11(7-14)12(15)16)8-3-2-4-9(13)5-8/h2-5,10-11H,6-7H2,1H3,(H,15,16)/t10-,11-/m0/s1.
What are the key properties of (3R,4R)-4-(3-chlorophenyl)-1-methylpyrrolidine-3-carboxylic acid?
(3R,4R)-4-(3-chlorophenyl)-1-methylpyrrolidine-3-carboxylic acid has a molecular weight of 239.70 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-(3-chlorophenyl)-1-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 99962566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).