1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-4-imidazol-1-ylbutan-1-one

C14H22N4O — CID 72880571

IUPAC1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-4-imidazol-1-ylbutan-1-one
SMILESN[C@H]1CN(C(=O)CCCn2ccnc2)C[C@@H]1C1CC1
InChIInChI=1S/C14H22N4O/c15-13-9-18(8-12(13)11-3-4-11)14(19)2-1-6-17-7-5-16-10-17/h5,7,10-13H,1-4,6,8-9,15H2/t12-,13+/m1/s1
InChIKeyIYKDOFHRIUROHO-OLZOCXBDSA-N
MW262.36 g/mol
LogP0.86
Rot. Bonds5

About 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-4-imidazol-1-ylbutan-1-one

1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-4-imidazol-1-ylbutan-1-one (PubChem CID 72880571) has the molecular formula C14H22N4O and a molecular weight of 262.36 g/mol. Its IUPAC name is 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-4-imidazol-1-ylbutan-1-one.

Molecular Properties

Compound Name1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-4-imidazol-1-ylbutan-1-one
PubChem CID72880571
Molecular FormulaC14H22N4O
Molecular Weight262.36 g/mol
Exact Mass262.18
IUPAC Name1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-4-imidazol-1-ylbutan-1-one
SMILESN[C@H]1CN(C(=O)CCCn2ccnc2)C[C@@H]1C1CC1
InChIInChI=1S/C14H22N4O/c15-13-9-18(8-12(13)11-3-4-11)14(19)2-1-6-17-7-5-16-10-17/h5,7,10-13H,1-4,6,8-9,15H2/t12-,13+/m1/s1
InChIKeyIYKDOFHRIUROHO-OLZOCXBDSA-N
XLogP0.86
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(1H-imidazol-1-yl)propyl]-5-oxoprolinamide
CID 653923
cyclohexyl-N-(3-imidazolylpropyl)carboxamide
CID 3425823
(S)-3-(3-(1H-imidazol-1-yl)propyl)-5-isobutylimidazolidine-2,4-dione
CID 7068386
N-({(2S,4S)-4-fluoro-1-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]pyrrolidin-2-yl}methyl)-3-methylbutanamide
CID 70755207
4-(1H-imidazol-1-yl)-N-[rel-(3R,4S)-4-propyl-1-(tetrahydro-2H-pyran-4-yl)-3-pyrrolidinyl]butanamide dihydrochloride
CID 72848179
N-[rel-(3R,4S)-1-cyclopentyl-4-cyclopropyl-3-pyrrolidinyl]-4-(1H-imidazol-1-yl)butanamide dihydrochloride
CID 72852975
4-(1H-imidazol-1-yl)-N-[rel-(3R,4S)-1-(methylsulfonyl)-4-propyl-3-pyrrolidinyl]butanamide hydrochloride
CID 72890648
N-butyl-1-(3-imidazol-1-ylpropyl)-2-methyl-5-oxopyrrolidine-2-carboxamide
CID 51361559
rac-(4R,5S)-4-(aminomethyl)-1-methyl-5-(1-methyl-1H-imidazol-2-yl)pyrrolidin-2-one dihydrochloride
CID 121552999
rac-(5R,6S)-5-(aminomethyl)-1-cyclopropyl-6-(1-methyl-1H-imidazol-2-yl)piperidin-2-one
CID 125424778
N-(2,2',5,5'-Tetramethyl-3-carboxypyrroline-1-oxyl)imidazole
CID 194126
N-cyclopropyl-1-isobutyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 50973796

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-4-imidazol-1-ylbutan-1-one?
The IUPAC name of 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-4-imidazol-1-ylbutan-1-one (CID 72880571) is 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-4-imidazol-1-ylbutan-1-one.
What is the SMILES notation for 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-4-imidazol-1-ylbutan-1-one?
The canonical SMILES for 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-4-imidazol-1-ylbutan-1-one is N[C@H]1CN(C(=O)CCCn2ccnc2)C[C@@H]1C1CC1.
What is the InChIKey of 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-4-imidazol-1-ylbutan-1-one?
The InChIKey is IYKDOFHRIUROHO-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H22N4O/c15-13-9-18(8-12(13)11-3-4-11)14(19)2-1-6-17-7-5-16-10-17/h5,7,10-13H,1-4,6,8-9,15H2/t12-,13+/m1/s1.
What are the key properties of 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-4-imidazol-1-ylbutan-1-one?
1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-4-imidazol-1-ylbutan-1-one has a molecular weight of 262.36 g/mol, XLogP of 0.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-4-imidazol-1-ylbutan-1-one is sourced from PubChem (CID 72880571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).