2-[2-[(4-chlorophenyl)methyl]-3-methylpyrrolidin-1-yl]-2-methylbutanoic acid

C17H24ClNO2 — CID 56983890

IUPAC2-[2-[(4-chlorophenyl)methyl]-3-methylpyrrolidin-1-yl]-2-methylbutanoic acid
SMILESCCC(C)(C(=O)O)N1CCC(C)C1Cc1ccc(Cl)cc1
InChIInChI=1S/C17H24ClNO2/c1-4-17(3,16(20)21)19-10-9-12(2)15(19)11-13-5-7-14(18)8-6-13/h5-8,12,15H,4,9-11H2,1-3H3,(H,20,21)
InChIKeyMZEFEVMOJVJBJC-UHFFFAOYSA-N
MW309.84 g/mol
LogP3.85
Rot. Bonds5

About 2-[2-[(4-chlorophenyl)methyl]-3-methylpyrrolidin-1-yl]-2-methylbutanoic acid

2-[2-[(4-chlorophenyl)methyl]-3-methylpyrrolidin-1-yl]-2-methylbutanoic acid (PubChem CID 56983890) has the molecular formula C17H24ClNO2 and a molecular weight of 309.84 g/mol. Its IUPAC name is 2-[2-[(4-chlorophenyl)methyl]-3-methylpyrrolidin-1-yl]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[2-[(4-chlorophenyl)methyl]-3-methylpyrrolidin-1-yl]-2-methylbutanoic acid
PubChem CID56983890
Molecular FormulaC17H24ClNO2
Molecular Weight309.84 g/mol
Exact Mass309.15
IUPAC Name2-[2-[(4-chlorophenyl)methyl]-3-methylpyrrolidin-1-yl]-2-methylbutanoic acid
SMILESCCC(C)(C(=O)O)N1CCC(C)C1Cc1ccc(Cl)cc1
InChIInChI=1S/C17H24ClNO2/c1-4-17(3,16(20)21)19-10-9-12(2)15(19)11-13-5-7-14(18)8-6-13/h5-8,12,15H,4,9-11H2,1-3H3,(H,20,21)
InChIKeyMZEFEVMOJVJBJC-UHFFFAOYSA-N
XLogP3.85
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.84
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-[(2-Chlorophenyl)methyl]pyrrolidin-1-yl]acetic acid
CID 75371969
1-((4-Chlorophenyl)methyl)pyrrolidine-2-carboxylic acid hydrochloride
CID 50851050
(s)-1-(4-Chlorobenzyl)pyrrolidine-2-carboxylic acid
CID 7219786
2-[2-(4-Chlorophenyl)ethyl-(cyclopropylmethyl)amino]acetic acid
CID 100637475
3-[(3R)-3-(3-chlorophenyl)-2,2-dimethylpyrrolidin-1-yl]propanoic acid
CID 171359057
1-(4-Chloro-benzyl)-pyrrolidine-2-carboxylic acid
CID 3159621
2-[[3-(3-chloro-5-fluorophenyl)-4-[(2S)-1-methylpyrrolidin-2-yl]butyl]-methylamino]acetic acid
CID 179073258
1-[(4-Chlorophenyl)-(3-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3631454
1-[(4-Chlorophenyl)-(2-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3948573
1-[(4-Chlorophenyl)-(4-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4648765
2-[(4-Chloro-3-fluorophenyl)methyl-ethylamino]-2-methylpropanoic acid
CID 65061960
2-[(4-Chloro-3-fluorophenyl)methyl-methylamino]butanoic acid
CID 65067788

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-chlorophenyl)methyl]-3-methylpyrrolidin-1-yl]-2-methylbutanoic acid?
The IUPAC name of 2-[2-[(4-chlorophenyl)methyl]-3-methylpyrrolidin-1-yl]-2-methylbutanoic acid (CID 56983890) is 2-[2-[(4-chlorophenyl)methyl]-3-methylpyrrolidin-1-yl]-2-methylbutanoic acid.
What is the SMILES notation for 2-[2-[(4-chlorophenyl)methyl]-3-methylpyrrolidin-1-yl]-2-methylbutanoic acid?
The canonical SMILES for 2-[2-[(4-chlorophenyl)methyl]-3-methylpyrrolidin-1-yl]-2-methylbutanoic acid is CCC(C)(C(=O)O)N1CCC(C)C1Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[2-[(4-chlorophenyl)methyl]-3-methylpyrrolidin-1-yl]-2-methylbutanoic acid?
The InChIKey is MZEFEVMOJVJBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO2/c1-4-17(3,16(20)21)19-10-9-12(2)15(19)11-13-5-7-14(18)8-6-13/h5-8,12,15H,4,9-11H2,1-3H3,(H,20,21).
What are the key properties of 2-[2-[(4-chlorophenyl)methyl]-3-methylpyrrolidin-1-yl]-2-methylbutanoic acid?
2-[2-[(4-chlorophenyl)methyl]-3-methylpyrrolidin-1-yl]-2-methylbutanoic acid has a molecular weight of 309.84 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-chlorophenyl)methyl]-3-methylpyrrolidin-1-yl]-2-methylbutanoic acid is sourced from PubChem (CID 56983890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).