2-methyl-2-[4-[(3-methylpyrrolidine-3-carbonyl)amino]phenyl]propanoic acid

C16H22N2O3 — CID 80549555

IUPAC2-methyl-2-[4-[(3-methylpyrrolidine-3-carbonyl)amino]phenyl]propanoic acid
SMILESCC1(C(=O)Nc2ccc(C(C)(C)C(=O)O)cc2)CCNC1
InChIInChI=1S/C16H22N2O3/c1-15(2,14(20)21)11-4-6-12(7-5-11)18-13(19)16(3)8-9-17-10-16/h4-7,17H,8-10H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyDVNKLMOTUZSHAS-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.99
Rot. Bonds4

About 2-methyl-2-[4-[(3-methylpyrrolidine-3-carbonyl)amino]phenyl]propanoic acid

2-methyl-2-[4-[(3-methylpyrrolidine-3-carbonyl)amino]phenyl]propanoic acid (PubChem CID 80549555) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 2-methyl-2-[4-[(3-methylpyrrolidine-3-carbonyl)amino]phenyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[(3-methylpyrrolidine-3-carbonyl)amino]phenyl]propanoic acid
PubChem CID80549555
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name2-methyl-2-[4-[(3-methylpyrrolidine-3-carbonyl)amino]phenyl]propanoic acid
SMILESCC1(C(=O)Nc2ccc(C(C)(C)C(=O)O)cc2)CCNC1
InChIInChI=1S/C16H22N2O3/c1-15(2,14(20)21)11-4-6-12(7-5-11)18-13(19)16(3)8-9-17-10-16/h4-7,17H,8-10H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyDVNKLMOTUZSHAS-UHFFFAOYSA-N
XLogP1.99
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-tert-butylphenyl)-3-methylpyrrolidine-3-carboxamide
CID 55165707
(E)-3-[4-[(3-methylpyrrolidine-3-carbonyl)amino]phenyl]prop-2-enoic acid
CID 115342383
2-[4-[[1-(aminomethyl)cyclopropanecarbonyl]amino]phenyl]-2-methylpropanoic acid
CID 115453529
2-hydroxy-4-[(3-methylpyrrolidine-3-carbonyl)amino]benzoic acid
CID 63141374
N-(4-ethoxyphenyl)-3-methylpyrrolidine-3-carboxamide;hydrochloride
CID 119670703
N-(4-acetamidophenyl)-3-methylpiperidine-3-carboxamide;hydrochloride
CID 119943521
N-(3,4-dichlorophenyl)-3-methylpyrrolidine-3-carboxamide;hydrochloride
CID 119670891
N-(3-fluoro-4-methylphenyl)-3-methylpyrrolidine-3-carboxamide
CID 55165517
4-methyl-N-(4-methylphenyl)piperidine-4-carboxamide
CID 63121506
N-(4-fluoro-3-methylphenyl)-3-methylpyrrolidine-3-carboxamide;hydrochloride
CID 119707219
N-(3-chloro-4-methylphenyl)-3-methylpyrrolidine-3-carboxamide
CID 63140585
methyl 2-[4-[(3-methylpyrrolidine-3-carbonyl)amino]phenoxy]acetate
CID 63139631

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[(3-methylpyrrolidine-3-carbonyl)amino]phenyl]propanoic acid?
The IUPAC name of 2-methyl-2-[4-[(3-methylpyrrolidine-3-carbonyl)amino]phenyl]propanoic acid (CID 80549555) is 2-methyl-2-[4-[(3-methylpyrrolidine-3-carbonyl)amino]phenyl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[(3-methylpyrrolidine-3-carbonyl)amino]phenyl]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-[(3-methylpyrrolidine-3-carbonyl)amino]phenyl]propanoic acid is CC1(C(=O)Nc2ccc(C(C)(C)C(=O)O)cc2)CCNC1.
What is the InChIKey of 2-methyl-2-[4-[(3-methylpyrrolidine-3-carbonyl)amino]phenyl]propanoic acid?
The InChIKey is DVNKLMOTUZSHAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-15(2,14(20)21)11-4-6-12(7-5-11)18-13(19)16(3)8-9-17-10-16/h4-7,17H,8-10H2,1-3H3,(H,18,19)(H,20,21).
What are the key properties of 2-methyl-2-[4-[(3-methylpyrrolidine-3-carbonyl)amino]phenyl]propanoic acid?
2-methyl-2-[4-[(3-methylpyrrolidine-3-carbonyl)amino]phenyl]propanoic acid has a molecular weight of 290.36 g/mol, XLogP of 1.99, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[(3-methylpyrrolidine-3-carbonyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 80549555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).