(3S,4R)-1-methyl-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid

C13H17NO2 — CID 124669579

IUPAC(3S,4R)-1-methyl-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid
SMILESCc1ccc([C@@H]2CN(C)C[C@H]2C(=O)O)cc1
InChIInChI=1S/C13H17NO2/c1-9-3-5-10(6-4-9)11-7-14(2)8-12(11)13(15)16/h3-6,11-12H,7-8H2,1-2H3,(H,15,16)/t11-,12+/m0/s1
InChIKeyUDHCKYLCFPNYJE-NWDGAFQWSA-N
MW219.28 g/mol
LogP1.72
Rot. Bonds2

About (3S,4R)-1-methyl-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid

(3S,4R)-1-methyl-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 124669579) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is (3S,4R)-1-methyl-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-methyl-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid
PubChem CID124669579
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name(3S,4R)-1-methyl-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid
SMILESCc1ccc([C@@H]2CN(C)C[C@H]2C(=O)O)cc1
InChIInChI=1S/C13H17NO2/c1-9-3-5-10(6-4-9)11-7-14(2)8-12(11)13(15)16/h3-6,11-12H,7-8H2,1-2H3,(H,15,16)/t11-,12+/m0/s1
InChIKeyUDHCKYLCFPNYJE-NWDGAFQWSA-N
XLogP1.72
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,4R)-4-(4-aminophenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 99986899
1-methyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 134162476
(3S,4R)-N-(diaminomethylidene)-1-methyl-4-(4-methylphenyl)pyrrolidine-3-carboxamide
CID 54558588
4-(3,4-difluorophenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 134162457
2-(4-methylphenyl)cyclopropane-1-carboxylic acid
CID 23423017
(3S,4R)-4-(3,4-dimethoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 124858013
(3R,4S)-1-methyl-N-[(4-methylphenyl)methyl]-4-phenylpyrrolidine-3-carboxamide
CID 100816285
(3S,4S)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid
CID 124708767
1-methyl-4-(5-methylthiophen-2-yl)pyrrolidine-3-carboxylic acid
CID 82391637
(3R,4R)-4-(3-chlorophenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 99962566
4-(4-methylphenyl)-1,1-dioxothiolane-3-carboxylic acid
CID 84804736
trans-(1R,2R)-2-(4-methylphenyl)cyclohexane-1-carboxylic acid
CID 54256967

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-methyl-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-methyl-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid (CID 124669579) is (3S,4R)-1-methyl-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-methyl-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-methyl-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid is Cc1ccc([C@@H]2CN(C)C[C@H]2C(=O)O)cc1.
What is the InChIKey of (3S,4R)-1-methyl-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is UDHCKYLCFPNYJE-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H17NO2/c1-9-3-5-10(6-4-9)11-7-14(2)8-12(11)13(15)16/h3-6,11-12H,7-8H2,1-2H3,(H,15,16)/t11-,12+/m0/s1.
What are the key properties of (3S,4R)-1-methyl-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-1-methyl-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 219.28 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-methyl-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 124669579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).