3-[(3S)-3-hydroxy-4-methylpent-1-yn-3-yl]oxetane-3-carbonitrile

C10H13NO2 — CID 125490016

IUPAC3-[(3S)-3-hydroxy-4-methylpent-1-yn-3-yl]oxetane-3-carbonitrile
SMILESC#C[C@@](O)(C(C)C)C1(C#N)COC1
InChIInChI=1S/C10H13NO2/c1-4-10(12,8(2)3)9(5-11)6-13-7-9/h1,8,12H,6-7H2,2-3H3/t10-/m1/s1
InChIKeyGHMDEKGTMXEBAP-SNVBAGLBSA-N
MW179.22 g/mol
LogP0.55
Rot. Bonds2

About 3-[(3S)-3-hydroxy-4-methylpent-1-yn-3-yl]oxetane-3-carbonitrile

3-[(3S)-3-hydroxy-4-methylpent-1-yn-3-yl]oxetane-3-carbonitrile (PubChem CID 125490016) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is 3-[(3S)-3-hydroxy-4-methylpent-1-yn-3-yl]oxetane-3-carbonitrile.

Molecular Properties

Compound Name3-[(3S)-3-hydroxy-4-methylpent-1-yn-3-yl]oxetane-3-carbonitrile
PubChem CID125490016
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name3-[(3S)-3-hydroxy-4-methylpent-1-yn-3-yl]oxetane-3-carbonitrile
SMILESC#C[C@@](O)(C(C)C)C1(C#N)COC1
InChIInChI=1S/C10H13NO2/c1-4-10(12,8(2)3)9(5-11)6-13-7-9/h1,8,12H,6-7H2,2-3H3/t10-/m1/s1
InChIKeyGHMDEKGTMXEBAP-SNVBAGLBSA-N
XLogP0.55
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3S)-3-(3-cyanooxetan-3-yl)-3-hydroxy-4-methylpent-1-ynyl]benzoic acid
CID 125468469
3-[(2R)-2-triethylsilyloxybut-3-yn-2-yl]oxetane-3-carbonitrile
CID 125490091
3-(3-hydroxypentan-3-yl)oxolane-3-carbonitrile
CID 79129601
1-[(3R)-3-hydroxyhex-1-yn-3-yl]cyclobutane-1-carbonitrile
CID 125470078
3-[(1S)-1-cyclopropyl-1-triethylsilyloxyprop-2-ynyl]oxetane-3-carbonitrile
CID 125490049
1-[(1R)-1-hydroxy-1-(4-methylphenyl)prop-2-ynyl]cyclopropane-1-carbonitrile
CID 125472369
1-[(1S)-1-cyclopropyl-1-hydroxyprop-2-ynyl]cyclopropane-1-carbonitrile
CID 125472340
1-(1-hydroxy-1-phenylprop-2-ynyl)cyclobutane-1-carbonitrile
CID 118671494
(Z,6R)-6-(1-cyanocyclopropyl)-3-ethyl-6-hydroxy-7-methyloct-2-en-4-ynoic acid
CID 125487160
3-(2-hydroxy-4-oxobutan-2-yl)oxane-3-carbonitrile
CID 103715885
[(E,3S)-3-(1-cyanocyclobutyl)-3-hydroxy-4-methylpent-1-enyl]boronic acid
CID 125469649
3-(1-hydroxy-1-phenylethyl)oxane-3-carbonitrile
CID 103715669

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-hydroxy-4-methylpent-1-yn-3-yl]oxetane-3-carbonitrile?
The IUPAC name of 3-[(3S)-3-hydroxy-4-methylpent-1-yn-3-yl]oxetane-3-carbonitrile (CID 125490016) is 3-[(3S)-3-hydroxy-4-methylpent-1-yn-3-yl]oxetane-3-carbonitrile.
What is the SMILES notation for 3-[(3S)-3-hydroxy-4-methylpent-1-yn-3-yl]oxetane-3-carbonitrile?
The canonical SMILES for 3-[(3S)-3-hydroxy-4-methylpent-1-yn-3-yl]oxetane-3-carbonitrile is C#C[C@@](O)(C(C)C)C1(C#N)COC1.
What is the InChIKey of 3-[(3S)-3-hydroxy-4-methylpent-1-yn-3-yl]oxetane-3-carbonitrile?
The InChIKey is GHMDEKGTMXEBAP-SNVBAGLBSA-N. The full InChI is InChI=1S/C10H13NO2/c1-4-10(12,8(2)3)9(5-11)6-13-7-9/h1,8,12H,6-7H2,2-3H3/t10-/m1/s1.
What are the key properties of 3-[(3S)-3-hydroxy-4-methylpent-1-yn-3-yl]oxetane-3-carbonitrile?
3-[(3S)-3-hydroxy-4-methylpent-1-yn-3-yl]oxetane-3-carbonitrile has a molecular weight of 179.22 g/mol, XLogP of 0.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-hydroxy-4-methylpent-1-yn-3-yl]oxetane-3-carbonitrile is sourced from PubChem (CID 125490016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).