3-(benzotriazol-1-yl)-1-[(3S,4S)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]propan-1-one

C15H20N4O2 — CID 133124667

IUPAC3-(benzotriazol-1-yl)-1-[(3S,4S)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]propan-1-one
SMILESC[C@H]1CN(C(=O)CCn2nnc3ccccc32)C[C@@]1(C)O
InChIInChI=1S/C15H20N4O2/c1-11-9-18(10-15(11,2)21)14(20)7-8-19-13-6-4-3-5-12(13)16-17-19/h3-6,11,21H,7-10H2,1-2H3/t11-,15+/m0/s1
InChIKeyZERNXOBOTCOLKX-XHDPSFHLSA-N
MW288.35 g/mol
LogP1.05
Rot. Bonds3

About 3-(benzotriazol-1-yl)-1-[(3S,4S)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]propan-1-one

3-(benzotriazol-1-yl)-1-[(3S,4S)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]propan-1-one (PubChem CID 133124667) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is 3-(benzotriazol-1-yl)-1-[(3S,4S)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(benzotriazol-1-yl)-1-[(3S,4S)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]propan-1-one
PubChem CID133124667
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Name3-(benzotriazol-1-yl)-1-[(3S,4S)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]propan-1-one
SMILESC[C@H]1CN(C(=O)CCn2nnc3ccccc32)C[C@@]1(C)O
InChIInChI=1S/C15H20N4O2/c1-11-9-18(10-15(11,2)21)14(20)7-8-19-13-6-4-3-5-12(13)16-17-19/h3-6,11,21H,7-10H2,1-2H3/t11-,15+/m0/s1
InChIKeyZERNXOBOTCOLKX-XHDPSFHLSA-N
XLogP1.05
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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3-(benzotriazol-1-yl)-1-(3-tert-butyl-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridin-5-yl)propan-1-one
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Frequently Asked Questions

What is the IUPAC name of 3-(benzotriazol-1-yl)-1-[(3S,4S)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(benzotriazol-1-yl)-1-[(3S,4S)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]propan-1-one (CID 133124667) is 3-(benzotriazol-1-yl)-1-[(3S,4S)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(benzotriazol-1-yl)-1-[(3S,4S)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(benzotriazol-1-yl)-1-[(3S,4S)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]propan-1-one is C[C@H]1CN(C(=O)CCn2nnc3ccccc32)C[C@@]1(C)O.
What is the InChIKey of 3-(benzotriazol-1-yl)-1-[(3S,4S)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]propan-1-one?
The InChIKey is ZERNXOBOTCOLKX-XHDPSFHLSA-N. The full InChI is InChI=1S/C15H20N4O2/c1-11-9-18(10-15(11,2)21)14(20)7-8-19-13-6-4-3-5-12(13)16-17-19/h3-6,11,21H,7-10H2,1-2H3/t11-,15+/m0/s1.
What are the key properties of 3-(benzotriazol-1-yl)-1-[(3S,4S)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]propan-1-one?
3-(benzotriazol-1-yl)-1-[(3S,4S)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]propan-1-one has a molecular weight of 288.35 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzotriazol-1-yl)-1-[(3S,4S)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 133124667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).