(3R,4S)-1-benzyl-4-(3-chlorophenyl)pyrrolidine-3-carboxylic acid

C18H18ClNO2 — CID 46839560

IUPAC(3R,4S)-1-benzyl-4-(3-chlorophenyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(Cc2ccccc2)C[C@@H]1c1cccc(Cl)c1
InChIInChI=1S/C18H18ClNO2/c19-15-8-4-7-14(9-15)16-11-20(12-17(16)18(21)22)10-13-5-2-1-3-6-13/h1-9,16-17H,10-12H2,(H,21,22)/t16-,17+/m1/s1
InChIKeyUSODXQCOJVBWAY-SJORKVTESA-N
MW315.80 g/mol
LogP3.64
Rot. Bonds4

About (3R,4S)-1-benzyl-4-(3-chlorophenyl)pyrrolidine-3-carboxylic acid

(3R,4S)-1-benzyl-4-(3-chlorophenyl)pyrrolidine-3-carboxylic acid (PubChem CID 46839560) has the molecular formula C18H18ClNO2 and a molecular weight of 315.80 g/mol. Its IUPAC name is (3R,4S)-1-benzyl-4-(3-chlorophenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-1-benzyl-4-(3-chlorophenyl)pyrrolidine-3-carboxylic acid
PubChem CID46839560
Molecular FormulaC18H18ClNO2
Molecular Weight315.80 g/mol
Exact Mass315.10
IUPAC Name(3R,4S)-1-benzyl-4-(3-chlorophenyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(Cc2ccccc2)C[C@@H]1c1cccc(Cl)c1
InChIInChI=1S/C18H18ClNO2/c19-15-8-4-7-14(9-15)16-11-20(12-17(16)18(21)22)10-13-5-2-1-3-6-13/h1-9,16-17H,10-12H2,(H,21,22)/t16-,17+/m1/s1
InChIKeyUSODXQCOJVBWAY-SJORKVTESA-N
XLogP3.64
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid
CID 12922299
(3S,4R)-1-benzyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 57356373
(3R,4S)-1-benzyl-4-(3-cyanophenyl)pyrrolidine-3-carboxylic acid
CID 46839570
1-benzyl-4-(3-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 75217590
(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid;ethane;iodoethane
CID 123682469
1-benzyl-4-(2,6-dichlorophenyl)pyrrolidine-3-carboxylic acid
CID 134162557
(3S,4S)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid
CID 124708767
[(3R,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]-phenylmethanone
CID 125474288
(3R,4R)-4-(3-chlorophenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 99962566
1-benzyl-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 73012385
1-benzyl-4-(4-tert-butylphenyl)pyrrolidine-3-carboxylic acid
CID 75217589
(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxamide
CID 91662836

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-benzyl-4-(3-chlorophenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-1-benzyl-4-(3-chlorophenyl)pyrrolidine-3-carboxylic acid (CID 46839560) is (3R,4S)-1-benzyl-4-(3-chlorophenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-1-benzyl-4-(3-chlorophenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-1-benzyl-4-(3-chlorophenyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@H]1CN(Cc2ccccc2)C[C@@H]1c1cccc(Cl)c1.
What is the InChIKey of (3R,4S)-1-benzyl-4-(3-chlorophenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is USODXQCOJVBWAY-SJORKVTESA-N. The full InChI is InChI=1S/C18H18ClNO2/c19-15-8-4-7-14(9-15)16-11-20(12-17(16)18(21)22)10-13-5-2-1-3-6-13/h1-9,16-17H,10-12H2,(H,21,22)/t16-,17+/m1/s1.
What are the key properties of (3R,4S)-1-benzyl-4-(3-chlorophenyl)pyrrolidine-3-carboxylic acid?
(3R,4S)-1-benzyl-4-(3-chlorophenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 315.80 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-benzyl-4-(3-chlorophenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 46839560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).