1-[(1-ethylimidazol-2-yl)methyl]-3-methylpyrrolidine-3-carboxylic acid

C12H19N3O2 — CID 63147792

IUPAC1-[(1-ethylimidazol-2-yl)methyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCCn1ccnc1CN1CCC(C)(C(=O)O)C1
InChIInChI=1S/C12H19N3O2/c1-3-15-7-5-13-10(15)8-14-6-4-12(2,9-14)11(16)17/h5,7H,3-4,6,8-9H2,1-2H3,(H,16,17)
InChIKeyZMPJGNDVIPBDKU-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.20
Rot. Bonds4

About 1-[(1-ethylimidazol-2-yl)methyl]-3-methylpyrrolidine-3-carboxylic acid

1-[(1-ethylimidazol-2-yl)methyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 63147792) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 1-[(1-ethylimidazol-2-yl)methyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(1-ethylimidazol-2-yl)methyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID63147792
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name1-[(1-ethylimidazol-2-yl)methyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCCn1ccnc1CN1CCC(C)(C(=O)O)C1
InChIInChI=1S/C12H19N3O2/c1-3-15-7-5-13-10(15)8-14-6-4-12(2,9-14)11(16)17/h5,7H,3-4,6,8-9H2,1-2H3,(H,16,17)
InChIKeyZMPJGNDVIPBDKU-UHFFFAOYSA-N
XLogP1.20
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[(1-ethylimidazol-2-yl)methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]methanol
CID 91791648
3-methyl-1-[(2-methylpyrimidin-4-yl)methyl]pyrrolidine-3-carboxylic acid
CID 115529613
ethyl (3S)-3-benzyl-1-[(1-ethylimidazol-2-yl)methyl]piperidine-3-carboxylate
CID 26411319
1-[(4-chloro-2,6-dimethylphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122046376
ethyl 1-[(1-ethylimidazol-2-yl)methyl]-4-(2-methoxyethyl)piperidine-4-carboxylate
CID 42096266
[2-[(1-ethylimidazol-2-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]-(2-methylphenyl)methanone
CID 56755522
1-ethyl-4-[(1-ethylimidazol-2-yl)methyl]piperidin-4-ol
CID 79744305
1-[(1-butyltetrazol-5-yl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 55167123
(3aR,6aR)-5-(cyclopropanecarbonyl)-2-[(1-ethylimidazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 50985040
1-[(1-methylimidazol-2-yl)methyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984536
1-[(1-ethylimidazol-2-yl)methyl]imidazole-4-carboxylic acid
CID 106717050
1-[(2-bromo-4,6-dimethoxyphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122046096

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylimidazol-2-yl)methyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(1-ethylimidazol-2-yl)methyl]-3-methylpyrrolidine-3-carboxylic acid (CID 63147792) is 1-[(1-ethylimidazol-2-yl)methyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(1-ethylimidazol-2-yl)methyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(1-ethylimidazol-2-yl)methyl]-3-methylpyrrolidine-3-carboxylic acid is CCn1ccnc1CN1CCC(C)(C(=O)O)C1.
What is the InChIKey of 1-[(1-ethylimidazol-2-yl)methyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is ZMPJGNDVIPBDKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-3-15-7-5-13-10(15)8-14-6-4-12(2,9-14)11(16)17/h5,7H,3-4,6,8-9H2,1-2H3,(H,16,17).
What are the key properties of 1-[(1-ethylimidazol-2-yl)methyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[(1-ethylimidazol-2-yl)methyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 237.30 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylimidazol-2-yl)methyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63147792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).