[2-methyl-1-[1-[[(3R)-1-methylpyrrolidin-3-yl]methyl]imidazol-4-yl]propyl]carbamoyl formate

C15H24N4O3 — CID 138676004

IUPAC[2-methyl-1-[1-[[(3R)-1-methylpyrrolidin-3-yl]methyl]imidazol-4-yl]propyl]carbamoyl formate
SMILESCC(C)C(NC(=O)OC=O)c1cn(C[C@@H]2CCN(C)C2)cn1
InChIInChI=1S/C15H24N4O3/c1-11(2)14(17-15(21)22-10-20)13-8-19(9-16-13)7-12-4-5-18(3)6-12/h8-12,14H,4-7H2,1-3H3,(H,17,21)/t12-,14?/m1/s1
InChIKeyBEPUUIXKMRWCFR-PUODRLBUSA-N
MW308.38 g/mol
LogP1.41
Rot. Bonds6

About [2-methyl-1-[1-[[(3R)-1-methylpyrrolidin-3-yl]methyl]imidazol-4-yl]propyl]carbamoyl formate

[2-methyl-1-[1-[[(3R)-1-methylpyrrolidin-3-yl]methyl]imidazol-4-yl]propyl]carbamoyl formate (PubChem CID 138676004) has the molecular formula C15H24N4O3 and a molecular weight of 308.38 g/mol. Its IUPAC name is [2-methyl-1-[1-[[(3R)-1-methylpyrrolidin-3-yl]methyl]imidazol-4-yl]propyl]carbamoyl formate.

Molecular Properties

Compound Name[2-methyl-1-[1-[[(3R)-1-methylpyrrolidin-3-yl]methyl]imidazol-4-yl]propyl]carbamoyl formate
PubChem CID138676004
Molecular FormulaC15H24N4O3
Molecular Weight308.38 g/mol
Exact Mass308.18
IUPAC Name[2-methyl-1-[1-[[(3R)-1-methylpyrrolidin-3-yl]methyl]imidazol-4-yl]propyl]carbamoyl formate
SMILESCC(C)C(NC(=O)OC=O)c1cn(C[C@@H]2CCN(C)C2)cn1
InChIInChI=1S/C15H24N4O3/c1-11(2)14(17-15(21)22-10-20)13-8-19(9-16-13)7-12-4-5-18(3)6-12/h8-12,14H,4-7H2,1-3H3,(H,17,21)/t12-,14?/m1/s1
InChIKeyBEPUUIXKMRWCFR-PUODRLBUSA-N
XLogP1.41
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(1S)-2-methyl-1-[1-[[(3R)-1-methylpyrrolidin-3-yl]methyl]imidazol-4-yl]propan-1-amine;hydrochloride
CID 162313072
4-methyl-1-[[(3R)-1-methylpyrrolidin-3-yl]methyl]imidazole
CID 89147179
1-[(1-methylpiperidin-4-yl)methyl]-4-oxopyrimidine-5-carboxylic acid
CID 115114277
2-methyl-N-[[1-[(1-methylpyrrolidin-3-yl)methyl]imidazol-4-yl]methyl]propan-2-amine
CID 114204050
N-[[1-[(1-methylpiperidin-4-yl)methyl]imidazol-4-yl]methyl]ethanamine
CID 114204155
methyl 2-methyl-3-(1-methylpyrrolidin-3-yl)propanoate
CID 83980575
(E)-N-[1-(cyclopropylmethyl)imidazol-4-yl]-2-methylhex-4-enamide
CID 166316529
[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(1S)-2-methyl-1-[1-[[(3R)-1-methylpyrrolidin-3-yl]methyl]pyrazol-4-yl]propyl]carbamate
CID 142752349
1-[[(3S)-1-methylpyrrolidin-3-yl]methyl]triazole-4-carbaldehyde
CID 129493579
1-(2-aminoethyl)-N-[(1-methylpiperidin-4-yl)methyl]imidazole-4-carboxamide
CID 107498035
2-(1-methylpyrrolidin-3-yl)acetic acid
CID 19362950
(1S)-N,2-dimethyl-1-[1-(2-methylpropyl)imidazol-4-yl]propan-1-amine
CID 134249438

Frequently Asked Questions

What is the IUPAC name of [2-methyl-1-[1-[[(3R)-1-methylpyrrolidin-3-yl]methyl]imidazol-4-yl]propyl]carbamoyl formate?
The IUPAC name of [2-methyl-1-[1-[[(3R)-1-methylpyrrolidin-3-yl]methyl]imidazol-4-yl]propyl]carbamoyl formate (CID 138676004) is [2-methyl-1-[1-[[(3R)-1-methylpyrrolidin-3-yl]methyl]imidazol-4-yl]propyl]carbamoyl formate.
What is the SMILES notation for [2-methyl-1-[1-[[(3R)-1-methylpyrrolidin-3-yl]methyl]imidazol-4-yl]propyl]carbamoyl formate?
The canonical SMILES for [2-methyl-1-[1-[[(3R)-1-methylpyrrolidin-3-yl]methyl]imidazol-4-yl]propyl]carbamoyl formate is CC(C)C(NC(=O)OC=O)c1cn(C[C@@H]2CCN(C)C2)cn1.
What is the InChIKey of [2-methyl-1-[1-[[(3R)-1-methylpyrrolidin-3-yl]methyl]imidazol-4-yl]propyl]carbamoyl formate?
The InChIKey is BEPUUIXKMRWCFR-PUODRLBUSA-N. The full InChI is InChI=1S/C15H24N4O3/c1-11(2)14(17-15(21)22-10-20)13-8-19(9-16-13)7-12-4-5-18(3)6-12/h8-12,14H,4-7H2,1-3H3,(H,17,21)/t12-,14?/m1/s1.
What are the key properties of [2-methyl-1-[1-[[(3R)-1-methylpyrrolidin-3-yl]methyl]imidazol-4-yl]propyl]carbamoyl formate?
[2-methyl-1-[1-[[(3R)-1-methylpyrrolidin-3-yl]methyl]imidazol-4-yl]propyl]carbamoyl formate has a molecular weight of 308.38 g/mol, XLogP of 1.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-1-[1-[[(3R)-1-methylpyrrolidin-3-yl]methyl]imidazol-4-yl]propyl]carbamoyl formate is sourced from PubChem (CID 138676004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).