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

C19H21NO3 — CID 57356373

IUPAC(3S,4R)-1-benzyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCOc1cccc([C@@H]2CN(Cc3ccccc3)C[C@H]2C(=O)O)c1
InChIInChI=1S/C19H21NO3/c1-23-16-9-5-8-15(10-16)17-12-20(13-18(17)19(21)22)11-14-6-3-2-4-7-14/h2-10,17-18H,11-13H2,1H3,(H,21,22)/t17-,18+/m0/s1
InChIKeyZFHOJYCXBWSOAW-ZWKOTPCHSA-N
MW311.38 g/mol
LogP3.00
Rot. Bonds5

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

(3S,4R)-1-benzyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 57356373) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is (3S,4R)-1-benzyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-benzyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
PubChem CID57356373
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name(3S,4R)-1-benzyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCOc1cccc([C@@H]2CN(Cc3ccccc3)C[C@H]2C(=O)O)c1
InChIInChI=1S/C19H21NO3/c1-23-16-9-5-8-15(10-16)17-12-20(13-18(17)19(21)22)11-14-6-3-2-4-7-14/h2-10,17-18H,11-13H2,1H3,(H,21,22)/t17-,18+/m0/s1
InChIKeyZFHOJYCXBWSOAW-ZWKOTPCHSA-N
XLogP3.00
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4R)-4-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylic acid
CID 70738871
(3S,4R)-1-(1-benzofuran-5-ylmethyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70720231
(3S,4R)-1-[(5-acetylthiophen-3-yl)methyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70782718
(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid
CID 12922299
(3R,4S)-1-benzyl-4-(3-chlorophenyl)pyrrolidine-3-carboxylic acid
CID 46839560
(3S,4R)-1-benzyl-4-(2,5-dimethoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70344014
methyl (3R,4R)-1-benzyl-4-(3-phenylmethoxyphenyl)pyrrolidine-3-carboxylate
CID 58977900
(3S,4R)-4-(3-methoxyphenyl)-1-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]pyrrolidine-3-carboxylic acid
CID 70786136
1-(2-ethoxyethyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 53405946
(3R,4R)-4-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 99962564
(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid;ethane;iodoethane
CID 123682469
(3R,4S)-4-(3-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 99962565

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-benzyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-benzyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid (CID 57356373) is (3S,4R)-1-benzyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-benzyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-benzyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid is COc1cccc([C@@H]2CN(Cc3ccccc3)C[C@H]2C(=O)O)c1.
What is the InChIKey of (3S,4R)-1-benzyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is ZFHOJYCXBWSOAW-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H21NO3/c1-23-16-9-5-8-15(10-16)17-12-20(13-18(17)19(21)22)11-14-6-3-2-4-7-14/h2-10,17-18H,11-13H2,1H3,(H,21,22)/t17-,18+/m0/s1.
What are the key properties of (3S,4R)-1-benzyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-1-benzyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 311.38 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-benzyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 57356373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).