(3S)-2-hydroxy-3-methyl-4-[(1S)-2-oxocyclopentyl]butanenitrile

C10H15NO2 — CID 163576494

IUPAC(3S)-2-hydroxy-3-methyl-4-[(1S)-2-oxocyclopentyl]butanenitrile
SMILESC[C@@H](C[C@@H]1CCCC1=O)C(O)C#N
InChIInChI=1S/C10H15NO2/c1-7(10(13)6-11)5-8-3-2-4-9(8)12/h7-8,10,13H,2-5H2,1H3/t7-,8-,10?/m0/s1
InChIKeyRCWKJMSXKCYPNX-JIBHNJPVSA-N
MW181.23 g/mol
LogP1.27
Rot. Bonds3

About (3S)-2-hydroxy-3-methyl-4-[(1S)-2-oxocyclopentyl]butanenitrile

(3S)-2-hydroxy-3-methyl-4-[(1S)-2-oxocyclopentyl]butanenitrile (PubChem CID 163576494) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is (3S)-2-hydroxy-3-methyl-4-[(1S)-2-oxocyclopentyl]butanenitrile.

Molecular Properties

Compound Name(3S)-2-hydroxy-3-methyl-4-[(1S)-2-oxocyclopentyl]butanenitrile
PubChem CID163576494
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Name(3S)-2-hydroxy-3-methyl-4-[(1S)-2-oxocyclopentyl]butanenitrile
SMILESC[C@@H](C[C@@H]1CCCC1=O)C(O)C#N
InChIInChI=1S/C10H15NO2/c1-7(10(13)6-11)5-8-3-2-4-9(8)12/h7-8,10,13H,2-5H2,1H3/t7-,8-,10?/m0/s1
InChIKeyRCWKJMSXKCYPNX-JIBHNJPVSA-N
XLogP1.27
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-amino-2-hydroxy-4-[(1S)-2-oxocyclopentyl]butanamide;(3S)-2-hydroxy-3-methyl-4-[(1S)-2-oxocyclopentyl]butanamide;(3S)-2-hydroxy-3-methyl-4-[(1S)-2-oxocyclopentyl]butanenitrile;(2S)-2-methyl-3-[(1S)-2-oxocyclopentyl]propanal
CID 163576493
2-(2-hydroxypropyl)cyclopentan-1-one
CID 79429477
2-(2-hydroxypropyl)cyclohexan-1-one
CID 15557851
2-(2,5-dimethylhexyl)cyclopentan-1-one
CID 54572047
2-[2-(hydroxymethyl)butyl]cyclopentan-1-one
CID 174460442
[(3S)-1-(cyclopropylamino)-3-methyl-1-oxo-4-[(1S)-2-oxocyclopentyl]butan-2-yl] acetate
CID 163857556
ethane;2-(hydroxymethyl)cyclopentan-1-one
CID 144825908
2-(4-hydroxypent-2-enyl)cyclohexan-1-one
CID 175419455
2-(2-hydroxy-3-methoxypropyl)cycloheptan-1-one
CID 79416864
[1-oxo-3-(2-oxocyclopentyl)propan-2-yl] acetate
CID 89188542
2-[(E)-4-(2-oxocyclopentyl)but-2-enyl]cyclopentan-1-one
CID 166722235
(2S)-2-acetamido-3-(2-oxocyclopentyl)propanoic acid
CID 69083438

Frequently Asked Questions

What is the IUPAC name of (3S)-2-hydroxy-3-methyl-4-[(1S)-2-oxocyclopentyl]butanenitrile?
The IUPAC name of (3S)-2-hydroxy-3-methyl-4-[(1S)-2-oxocyclopentyl]butanenitrile (CID 163576494) is (3S)-2-hydroxy-3-methyl-4-[(1S)-2-oxocyclopentyl]butanenitrile.
What is the SMILES notation for (3S)-2-hydroxy-3-methyl-4-[(1S)-2-oxocyclopentyl]butanenitrile?
The canonical SMILES for (3S)-2-hydroxy-3-methyl-4-[(1S)-2-oxocyclopentyl]butanenitrile is C[C@@H](C[C@@H]1CCCC1=O)C(O)C#N.
What is the InChIKey of (3S)-2-hydroxy-3-methyl-4-[(1S)-2-oxocyclopentyl]butanenitrile?
The InChIKey is RCWKJMSXKCYPNX-JIBHNJPVSA-N. The full InChI is InChI=1S/C10H15NO2/c1-7(10(13)6-11)5-8-3-2-4-9(8)12/h7-8,10,13H,2-5H2,1H3/t7-,8-,10?/m0/s1.
What are the key properties of (3S)-2-hydroxy-3-methyl-4-[(1S)-2-oxocyclopentyl]butanenitrile?
(3S)-2-hydroxy-3-methyl-4-[(1S)-2-oxocyclopentyl]butanenitrile has a molecular weight of 181.23 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-hydroxy-3-methyl-4-[(1S)-2-oxocyclopentyl]butanenitrile is sourced from PubChem (CID 163576494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).