1-[(1-methylimidazol-2-yl)methyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid

C13H21N3O2 — CID 106984536

IUPAC1-[(1-methylimidazol-2-yl)methyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)C1(C(=O)O)CCN(Cc2nccn2C)C1
InChIInChI=1S/C13H21N3O2/c1-10(2)13(12(17)18)4-6-16(9-13)8-11-14-5-7-15(11)3/h5,7,10H,4,6,8-9H2,1-3H3,(H,17,18)
InChIKeyHDYNWHNFGYUPHJ-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.35
Rot. Bonds4

About 1-[(1-methylimidazol-2-yl)methyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid

1-[(1-methylimidazol-2-yl)methyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid (PubChem CID 106984536) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 1-[(1-methylimidazol-2-yl)methyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(1-methylimidazol-2-yl)methyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
PubChem CID106984536
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name1-[(1-methylimidazol-2-yl)methyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)C1(C(=O)O)CCN(Cc2nccn2C)C1
InChIInChI=1S/C13H21N3O2/c1-10(2)13(12(17)18)4-6-16(9-13)8-11-14-5-7-15(11)3/h5,7,10H,4,6,8-9H2,1-3H3,(H,17,18)
InChIKeyHDYNWHNFGYUPHJ-UHFFFAOYSA-N
XLogP1.35
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-propan-2-yl-1-(1,3-thiazol-4-ylmethyl)pyrrolidine-3-carboxylic acid
CID 106984198
1-(1,2-oxazol-5-ylmethyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984444
1-ethyl-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984242
1-[(4-carbamoylphenyl)methyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984298
1-[(3S)-3-(hydroxymethyl)-3-methyl-8-[(1-methylimidazol-2-yl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]ethanone
CID 125014766
1-[(1-methylimidazol-2-yl)methyl]piperidine-4-carboxylic acid
CID 42961844
(2R)-2-amino-1-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]propan-1-one
CID 120872894
1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984320
(3R)-3-fluoro-3-methyl-1-[(1-methylimidazol-2-yl)methyl]piperidine
CID 129488138
4-(4-bromophenyl)-1-[(1-methylimidazol-2-yl)methyl]piperidin-4-ol
CID 23935984
(2S)-2-amino-3-methyl-1-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]butan-1-one
CID 86784240
1-[(1-ethylimidazol-2-yl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63147792

Frequently Asked Questions

What is the IUPAC name of 1-[(1-methylimidazol-2-yl)methyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(1-methylimidazol-2-yl)methyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid (CID 106984536) is 1-[(1-methylimidazol-2-yl)methyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(1-methylimidazol-2-yl)methyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(1-methylimidazol-2-yl)methyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid is CC(C)C1(C(=O)O)CCN(Cc2nccn2C)C1.
What is the InChIKey of 1-[(1-methylimidazol-2-yl)methyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The InChIKey is HDYNWHNFGYUPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-10(2)13(12(17)18)4-6-16(9-13)8-11-14-5-7-15(11)3/h5,7,10H,4,6,8-9H2,1-3H3,(H,17,18).
What are the key properties of 1-[(1-methylimidazol-2-yl)methyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid?
1-[(1-methylimidazol-2-yl)methyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid has a molecular weight of 251.33 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methylimidazol-2-yl)methyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 106984536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).