(2S)-2-(4-cyclopentyltriazol-1-yl)-1-[(2S,4R)-4-hydroxy-2-propanoylpyrrolidin-1-yl]-3-methylbutan-1-one

C19H30N4O3 — CID 170191378

IUPAC(2S)-2-(4-cyclopentyltriazol-1-yl)-1-[(2S,4R)-4-hydroxy-2-propanoylpyrrolidin-1-yl]-3-methylbutan-1-one
SMILESCCC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](C(C)C)n1cc(C2CCCC2)nn1
InChIInChI=1S/C19H30N4O3/c1-4-17(25)16-9-14(24)10-22(16)19(26)18(12(2)3)23-11-15(20-21-23)13-7-5-6-8-13/h11-14,16,18,24H,4-10H2,1-3H3/t14-,16+,18+/m1/s1
InChIKeyBAUPXPYJGCRCBO-HFTRVMKXSA-N
MW362.47 g/mol
LogP2.07
Rot. Bonds6

About (2S)-2-(4-cyclopentyltriazol-1-yl)-1-[(2S,4R)-4-hydroxy-2-propanoylpyrrolidin-1-yl]-3-methylbutan-1-one

(2S)-2-(4-cyclopentyltriazol-1-yl)-1-[(2S,4R)-4-hydroxy-2-propanoylpyrrolidin-1-yl]-3-methylbutan-1-one (PubChem CID 170191378) has the molecular formula C19H30N4O3 and a molecular weight of 362.47 g/mol. Its IUPAC name is (2S)-2-(4-cyclopentyltriazol-1-yl)-1-[(2S,4R)-4-hydroxy-2-propanoylpyrrolidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name(2S)-2-(4-cyclopentyltriazol-1-yl)-1-[(2S,4R)-4-hydroxy-2-propanoylpyrrolidin-1-yl]-3-methylbutan-1-one
PubChem CID170191378
Molecular FormulaC19H30N4O3
Molecular Weight362.47 g/mol
Exact Mass362.23
IUPAC Name(2S)-2-(4-cyclopentyltriazol-1-yl)-1-[(2S,4R)-4-hydroxy-2-propanoylpyrrolidin-1-yl]-3-methylbutan-1-one
SMILESCCC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](C(C)C)n1cc(C2CCCC2)nn1
InChIInChI=1S/C19H30N4O3/c1-4-17(25)16-9-14(24)10-22(16)19(26)18(12(2)3)23-11-15(20-21-23)13-7-5-6-8-13/h11-14,16,18,24H,4-10H2,1-3H3/t14-,16+,18+/m1/s1
InChIKeyBAUPXPYJGCRCBO-HFTRVMKXSA-N
XLogP2.07
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(4-cyclopentyltriazol-1-yl)-3-methylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 163302859
(2S)-1-[(2S,4R)-4-hydroxy-2-propanoylpyrrolidin-1-yl]-3-methyl-2-(4-pyridin-2-yltriazol-1-yl)butan-1-one
CID 170191394
(2S)-1-[(2S,4R)-4-hydroxy-2-propanoylpyrrolidin-1-yl]-3-methyl-2-[4-(1,3-thiazol-5-yl)triazol-1-yl]butan-1-one
CID 170191391
1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 175445039
(2S,4R)-1-[2-cyclohexyl-2-(4-cyclopropyltriazol-1-yl)acetyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 170191460
1-[(2S,4R)-2-(5-chloro-1,3-benzothiazol-2-yl)-4-hydroxypyrrolidin-1-yl]-2-(4-cyclopropyltriazol-1-yl)-3-methylbutan-1-one
CID 170350473
(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(methylcarbamoyl)cyclohexyl]pyrrolidine-2-carboxamide
CID 146150903
1-[(2S)-2-[4-(4,4-difluorocyclohexyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 175465994
(2S,4R)-4-hydroxy-N-methyl-1-[3-methyl-2-[4-(triazol-2-yl)triazol-1-yl]butanoyl]pyrrolidine-2-carboxamide
CID 169006132
N-[1-(cyclopentylmethyl)piperidin-4-yl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 169069064
[(Z)-3-[[[(2S)-1-[2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]-4-oxohex-2-en-2-yl]azanium
CID 163386804
methyl 4-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-(methylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]triazol-4-yl]cyclohexane-1-carboxylate
CID 169068898

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-cyclopentyltriazol-1-yl)-1-[(2S,4R)-4-hydroxy-2-propanoylpyrrolidin-1-yl]-3-methylbutan-1-one?
The IUPAC name of (2S)-2-(4-cyclopentyltriazol-1-yl)-1-[(2S,4R)-4-hydroxy-2-propanoylpyrrolidin-1-yl]-3-methylbutan-1-one (CID 170191378) is (2S)-2-(4-cyclopentyltriazol-1-yl)-1-[(2S,4R)-4-hydroxy-2-propanoylpyrrolidin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for (2S)-2-(4-cyclopentyltriazol-1-yl)-1-[(2S,4R)-4-hydroxy-2-propanoylpyrrolidin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for (2S)-2-(4-cyclopentyltriazol-1-yl)-1-[(2S,4R)-4-hydroxy-2-propanoylpyrrolidin-1-yl]-3-methylbutan-1-one is CCC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](C(C)C)n1cc(C2CCCC2)nn1.
What is the InChIKey of (2S)-2-(4-cyclopentyltriazol-1-yl)-1-[(2S,4R)-4-hydroxy-2-propanoylpyrrolidin-1-yl]-3-methylbutan-1-one?
The InChIKey is BAUPXPYJGCRCBO-HFTRVMKXSA-N. The full InChI is InChI=1S/C19H30N4O3/c1-4-17(25)16-9-14(24)10-22(16)19(26)18(12(2)3)23-11-15(20-21-23)13-7-5-6-8-13/h11-14,16,18,24H,4-10H2,1-3H3/t14-,16+,18+/m1/s1.
What are the key properties of (2S)-2-(4-cyclopentyltriazol-1-yl)-1-[(2S,4R)-4-hydroxy-2-propanoylpyrrolidin-1-yl]-3-methylbutan-1-one?
(2S)-2-(4-cyclopentyltriazol-1-yl)-1-[(2S,4R)-4-hydroxy-2-propanoylpyrrolidin-1-yl]-3-methylbutan-1-one has a molecular weight of 362.47 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-cyclopentyltriazol-1-yl)-1-[(2S,4R)-4-hydroxy-2-propanoylpyrrolidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 170191378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).