2-(3,4-dimethylpyrrolidine-1-carbonyl)-3,6-dimethylbenzoic acid

C16H21NO3 — CID 103429160

IUPAC2-(3,4-dimethylpyrrolidine-1-carbonyl)-3,6-dimethylbenzoic acid
SMILESCc1ccc(C)c(C(=O)N2CC(C)C(C)C2)c1C(=O)O
InChIInChI=1S/C16H21NO3/c1-9-5-6-10(2)14(16(19)20)13(9)15(18)17-7-11(3)12(4)8-17/h5-6,11-12H,7-8H2,1-4H3,(H,19,20)
InChIKeyPBAAYZVJNMSROP-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.73
Rot. Bonds2

About 2-(3,4-dimethylpyrrolidine-1-carbonyl)-3,6-dimethylbenzoic acid

2-(3,4-dimethylpyrrolidine-1-carbonyl)-3,6-dimethylbenzoic acid (PubChem CID 103429160) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 2-(3,4-dimethylpyrrolidine-1-carbonyl)-3,6-dimethylbenzoic acid.

Molecular Properties

Compound Name2-(3,4-dimethylpyrrolidine-1-carbonyl)-3,6-dimethylbenzoic acid
PubChem CID103429160
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name2-(3,4-dimethylpyrrolidine-1-carbonyl)-3,6-dimethylbenzoic acid
SMILESCc1ccc(C)c(C(=O)N2CC(C)C(C)C2)c1C(=O)O
InChIInChI=1S/C16H21NO3/c1-9-5-6-10(2)14(16(19)20)13(9)15(18)17-7-11(3)12(4)8-17/h5-6,11-12H,7-8H2,1-4H3,(H,19,20)
InChIKeyPBAAYZVJNMSROP-UHFFFAOYSA-N
XLogP2.73
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-hydroxyazetidine-1-carbonyl)-3,6-dimethylbenzoic acid
CID 107214325
2-(3-aminopiperidine-1-carbonyl)-3,6-dimethylbenzoic acid
CID 103428976
2-(4-methoxypiperidine-1-carbonyl)-3,6-dimethylbenzoic acid
CID 103428744
2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-3,6-dimethylbenzoic acid
CID 103429118
2-[2-(hydroxymethyl)morpholine-4-carbonyl]-3,6-dimethylbenzoic acid
CID 103429192
3-(3,4-dimethylpyrrolidine-1-carbonyl)-4-methylbenzenesulfonamide
CID 79036562
(2,6-dimethylphenyl)-(4-methylpiperidin-1-yl)methanone
CID 142823511
1-(1,5-dimethylpyrrole-2-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 55228223
2-[(4-hydroxy-3-methylpiperidine-1-carbonyl)amino]-6-methylbenzoic acid
CID 114679454
(3,4-dimethylpiperidin-1-yl)-phenylmethanone
CID 115871745
(5-bromo-2-methylphenyl)-(3,4-dimethylpiperidin-1-yl)methanone
CID 115871730
(3,4-dimethylpyrrolidin-1-yl)-(2-hydroxy-4-methylphenyl)methanone
CID 79039969

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylpyrrolidine-1-carbonyl)-3,6-dimethylbenzoic acid?
The IUPAC name of 2-(3,4-dimethylpyrrolidine-1-carbonyl)-3,6-dimethylbenzoic acid (CID 103429160) is 2-(3,4-dimethylpyrrolidine-1-carbonyl)-3,6-dimethylbenzoic acid.
What is the SMILES notation for 2-(3,4-dimethylpyrrolidine-1-carbonyl)-3,6-dimethylbenzoic acid?
The canonical SMILES for 2-(3,4-dimethylpyrrolidine-1-carbonyl)-3,6-dimethylbenzoic acid is Cc1ccc(C)c(C(=O)N2CC(C)C(C)C2)c1C(=O)O.
What is the InChIKey of 2-(3,4-dimethylpyrrolidine-1-carbonyl)-3,6-dimethylbenzoic acid?
The InChIKey is PBAAYZVJNMSROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-9-5-6-10(2)14(16(19)20)13(9)15(18)17-7-11(3)12(4)8-17/h5-6,11-12H,7-8H2,1-4H3,(H,19,20).
What are the key properties of 2-(3,4-dimethylpyrrolidine-1-carbonyl)-3,6-dimethylbenzoic acid?
2-(3,4-dimethylpyrrolidine-1-carbonyl)-3,6-dimethylbenzoic acid has a molecular weight of 275.35 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylpyrrolidine-1-carbonyl)-3,6-dimethylbenzoic acid is sourced from PubChem (CID 103429160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).