(2S)-1-[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]pyrrolidine-2-carboxylic acid

C12H18N4O3 — CID 63027065

IUPAC(2S)-1-[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]pyrrolidine-2-carboxylic acid
SMILESCN(Cc1nccn1C)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C12H18N4O3/c1-14-7-5-13-10(14)8-15(2)12(19)16-6-3-4-9(16)11(17)18/h5,7,9H,3-4,6,8H2,1-2H3,(H,17,18)/t9-/m0/s1
InChIKeyWHIMKKCEDWWJAF-VIFPVBQESA-N
MW266.30 g/mol
LogP0.52
Rot. Bonds3

About (2S)-1-[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]pyrrolidine-2-carboxylic acid (PubChem CID 63027065) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is (2S)-1-[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]pyrrolidine-2-carboxylic acid
PubChem CID63027065
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Name(2S)-1-[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]pyrrolidine-2-carboxylic acid
SMILESCN(Cc1nccn1C)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C12H18N4O3/c1-14-7-5-13-10(14)8-15(2)12(19)16-6-3-4-9(16)11(17)18/h5,7,9H,3-4,6,8H2,1-2H3,(H,17,18)/t9-/m0/s1
InChIKeyWHIMKKCEDWWJAF-VIFPVBQESA-N
XLogP0.52
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,2,2-trifluoroethyl (2S)-2-[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]pyrrolidine-1-carboxylate
CID 95245000
(2R)-1-[methyl(pyridin-3-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 78922741
4-methyl-1-[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 63722011
(2R)-1-[(4-chlorophenyl)methyl-methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 78922929
(2R)-1-[(4-fluorophenyl)methyl-methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 78922881
1-[(4-fluorophenyl)methyl-methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 61413418
1-[benzyl(methyl)carbamoyl]piperidine-2-carboxylic acid
CID 61186390
1-[methyl(2-pyridin-2-ylethyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61195359
(2R)-1-[2-(dimethylamino)ethyl-methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 55226778
1-[methyl-[(5-methylfuran-2-yl)methyl]carbamoyl]pyrrolidine-2-carboxylic acid
CID 61197519
1-[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]azepane-2-carboxylic acid
CID 64561965
1-[methyl(2-methylpropyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61196249

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]pyrrolidine-2-carboxylic acid (CID 63027065) is (2S)-1-[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]pyrrolidine-2-carboxylic acid is CN(Cc1nccn1C)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is WHIMKKCEDWWJAF-VIFPVBQESA-N. The full InChI is InChI=1S/C12H18N4O3/c1-14-7-5-13-10(14)8-15(2)12(19)16-6-3-4-9(16)11(17)18/h5,7,9H,3-4,6,8H2,1-2H3,(H,17,18)/t9-/m0/s1.
What are the key properties of (2S)-1-[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 266.30 g/mol, XLogP of 0.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 63027065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).