2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-3,6-dimethylbenzoic acid

C16H21NO4 — CID 103429118

IUPAC2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-3,6-dimethylbenzoic acid
SMILESCOCC1CCN(C(=O)c2c(C)ccc(C)c2C(=O)O)C1
InChIInChI=1S/C16H21NO4/c1-10-4-5-11(2)14(16(19)20)13(10)15(18)17-7-6-12(8-17)9-21-3/h4-5,12H,6-9H2,1-3H3,(H,19,20)
InChIKeyFBOVEOWEUSBIMR-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.11
Rot. Bonds4

About 2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-3,6-dimethylbenzoic acid

2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-3,6-dimethylbenzoic acid (PubChem CID 103429118) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-3,6-dimethylbenzoic acid.

Molecular Properties

Compound Name2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-3,6-dimethylbenzoic acid
PubChem CID103429118
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-3,6-dimethylbenzoic acid
SMILESCOCC1CCN(C(=O)c2c(C)ccc(C)c2C(=O)O)C1
InChIInChI=1S/C16H21NO4/c1-10-4-5-11(2)14(16(19)20)13(10)15(18)17-7-6-12(8-17)9-21-3/h4-5,12H,6-9H2,1-3H3,(H,19,20)
InChIKeyFBOVEOWEUSBIMR-UHFFFAOYSA-N
XLogP2.11
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-bromo-4-methylphenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 79465138
(4-bromo-3-methylphenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 112705975
2-(3-aminopiperidine-1-carbonyl)-3,6-dimethylbenzoic acid
CID 103428976
2-(4-methoxypiperidine-1-carbonyl)-3,6-dimethylbenzoic acid
CID 103428744
(2-amino-6-methylphenyl)-[3-(methoxymethyl)piperidin-1-yl]methanone
CID 106585622
(3-bromo-2-methylphenyl)-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 97054377
3-[4-[3-(methoxymethyl)pyrrolidine-1-carbonyl]phenyl]prop-2-enoic acid
CID 77048470
2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]benzenesulfonamide
CID 64598036
(3-amino-2,6-difluorophenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 79772761
(2,3-dihydroxyphenyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 114344445
2-(3-hydroxyazetidine-1-carbonyl)-3,6-dimethylbenzoic acid
CID 107214325
2-(3,4-dimethylpyrrolidine-1-carbonyl)-3,6-dimethylbenzoic acid
CID 103429160

Frequently Asked Questions

What is the IUPAC name of 2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-3,6-dimethylbenzoic acid?
The IUPAC name of 2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-3,6-dimethylbenzoic acid (CID 103429118) is 2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-3,6-dimethylbenzoic acid.
What is the SMILES notation for 2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-3,6-dimethylbenzoic acid?
The canonical SMILES for 2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-3,6-dimethylbenzoic acid is COCC1CCN(C(=O)c2c(C)ccc(C)c2C(=O)O)C1.
What is the InChIKey of 2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-3,6-dimethylbenzoic acid?
The InChIKey is FBOVEOWEUSBIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-10-4-5-11(2)14(16(19)20)13(10)15(18)17-7-6-12(8-17)9-21-3/h4-5,12H,6-9H2,1-3H3,(H,19,20).
What are the key properties of 2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-3,6-dimethylbenzoic acid?
2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-3,6-dimethylbenzoic acid has a molecular weight of 291.35 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-3,6-dimethylbenzoic acid is sourced from PubChem (CID 103429118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).