(3S,4R)-4-(3,4-dimethoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid

C14H19NO4 — CID 124858013

IUPAC(3S,4R)-4-(3,4-dimethoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid
SMILESCOc1ccc([C@@H]2CN(C)C[C@H]2C(=O)O)cc1OC
InChIInChI=1S/C14H19NO4/c1-15-7-10(11(8-15)14(16)17)9-4-5-12(18-2)13(6-9)19-3/h4-6,10-11H,7-8H2,1-3H3,(H,16,17)/t10-,11+/m0/s1
InChIKeyJQVHSNOUCFPATK-WDEREUQCSA-N
MW265.31 g/mol
LogP1.43
Rot. Bonds4

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

(3S,4R)-4-(3,4-dimethoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid (PubChem CID 124858013) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is (3S,4R)-4-(3,4-dimethoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-(3,4-dimethoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid
PubChem CID124858013
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name(3S,4R)-4-(3,4-dimethoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid
SMILESCOc1ccc([C@@H]2CN(C)C[C@H]2C(=O)O)cc1OC
InChIInChI=1S/C14H19NO4/c1-15-7-10(11(8-15)14(16)17)9-4-5-12(18-2)13(6-9)19-3/h4-6,10-11H,7-8H2,1-3H3,(H,16,17)/t10-,11+/m0/s1
InChIKeyJQVHSNOUCFPATK-WDEREUQCSA-N
XLogP1.43
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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
4-(3,4-difluorophenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 134162457
(3S,4R)-1-methyl-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid
CID 124669579
(3S,4R)-4-(4-aminophenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 99986899
(3R,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-methyl-N-phenylpyrrolidine-3-carboxamide
CID 122386187
(3R,4S)-1-carbamoyl-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 54097599
cis-methyl (1S,2R)-2-(3,4-dimethoxyphenyl)cyclopropane-1-carboxylate
CID 125470953
(3R,4R)-4-(3-chlorophenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 99962566
1-methyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 134162476
4-(3-cyclopentyloxy-4-methoxyphenyl)-1-propan-2-yloxycarbonylpyrrolidine-3-carboxylic acid
CID 22915275
trans-(1R,2R)-2-(4-fluoro-3-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 138987329

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(3,4-dimethoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-(3,4-dimethoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid (CID 124858013) is (3S,4R)-4-(3,4-dimethoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-(3,4-dimethoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-(3,4-dimethoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid is COc1ccc([C@@H]2CN(C)C[C@H]2C(=O)O)cc1OC.
What is the InChIKey of (3S,4R)-4-(3,4-dimethoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid?
The InChIKey is JQVHSNOUCFPATK-WDEREUQCSA-N. The full InChI is InChI=1S/C14H19NO4/c1-15-7-10(11(8-15)14(16)17)9-4-5-12(18-2)13(6-9)19-3/h4-6,10-11H,7-8H2,1-3H3,(H,16,17)/t10-,11+/m0/s1.
What are the key properties of (3S,4R)-4-(3,4-dimethoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid?
(3S,4R)-4-(3,4-dimethoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid has a molecular weight of 265.31 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(3,4-dimethoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 124858013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).