(3S,4S)-1-(2,6-dimethylpyridine-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid

C14H18N2O3 — CID 98537065

IUPAC(3S,4S)-1-(2,6-dimethylpyridine-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
SMILESCc1ccc(C(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)c(C)n1
InChIInChI=1S/C14H18N2O3/c1-8-6-16(7-12(8)14(18)19)13(17)11-5-4-9(2)15-10(11)3/h4-5,8,12H,6-7H2,1-3H3,(H,18,19)/t8-,12-/m1/s1
InChIKeyAZGCKRBIHDSXNU-PRHODGIISA-N
MW262.31 g/mol
LogP1.49
Rot. Bonds2

About (3S,4S)-1-(2,6-dimethylpyridine-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid

(3S,4S)-1-(2,6-dimethylpyridine-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 98537065) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is (3S,4S)-1-(2,6-dimethylpyridine-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(2,6-dimethylpyridine-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
PubChem CID98537065
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name(3S,4S)-1-(2,6-dimethylpyridine-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
SMILESCc1ccc(C(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)c(C)n1
InChIInChI=1S/C14H18N2O3/c1-8-6-16(7-12(8)14(18)19)13(17)11-5-4-9(2)15-10(11)3/h4-5,8,12H,6-7H2,1-3H3,(H,18,19)/t8-,12-/m1/s1
InChIKeyAZGCKRBIHDSXNU-PRHODGIISA-N
XLogP1.49
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S)-1-(2,6-dimethylpyridine-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950097
(4-chloro-3-methylpiperidin-1-yl)-(2,6-dimethyl-3-pyridinyl)methanone
CID 114683136
(3S,4S)-4-methyl-1-(2-methylquinoline-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 120952992
4-methyl-1-(6-methylpyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 63721715
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2,6-dimethyl-3-pyridinyl)methanone;dihydrochloride
CID 120656572
(3S,4S)-4-methyl-1-(3,5,6-trimethylpyrazine-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 122112118
azepan-1-yl-(2,6-dimethyl-3-pyridinyl)methanone
CID 60924601
1-(3-ethyl-6-methylpyridazine-4-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 104669654
4-methyl-1-(2-methyl-5-methylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid
CID 63720294
4-methyl-1-(2-methylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid
CID 63721880
(3-bromopyrrolidin-1-yl)-(2,6-dimethyl-3-pyridinyl)methanone
CID 80677896
(3S,4S)-1-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951143

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(2,6-dimethylpyridine-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(2,6-dimethylpyridine-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid (CID 98537065) is (3S,4S)-1-(2,6-dimethylpyridine-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(2,6-dimethylpyridine-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(2,6-dimethylpyridine-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid is Cc1ccc(C(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)c(C)n1.
What is the InChIKey of (3S,4S)-1-(2,6-dimethylpyridine-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is AZGCKRBIHDSXNU-PRHODGIISA-N. The full InChI is InChI=1S/C14H18N2O3/c1-8-6-16(7-12(8)14(18)19)13(17)11-5-4-9(2)15-10(11)3/h4-5,8,12H,6-7H2,1-3H3,(H,18,19)/t8-,12-/m1/s1.
What are the key properties of (3S,4S)-1-(2,6-dimethylpyridine-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-(2,6-dimethylpyridine-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 262.31 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(2,6-dimethylpyridine-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 98537065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).