1-[(3S)-3-methoxyhex-1-yn-3-yl]cyclobutane-1-carbonitrile

C12H17NO — CID 125469831

IUPAC1-[(3S)-3-methoxyhex-1-yn-3-yl]cyclobutane-1-carbonitrile
SMILESC#C[C@](CCC)(OC)C1(C#N)CCC1
InChIInChI=1S/C12H17NO/c1-4-7-12(5-2,14-3)11(10-13)8-6-9-11/h2H,4,6-9H2,1,3H3/t12-/m1/s1
InChIKeyAFMRKDFNPWVZNH-GFCCVEGCSA-N
MW191.27 g/mol
LogP2.50
Rot. Bonds4

About 1-[(3S)-3-methoxyhex-1-yn-3-yl]cyclobutane-1-carbonitrile

1-[(3S)-3-methoxyhex-1-yn-3-yl]cyclobutane-1-carbonitrile (PubChem CID 125469831) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 1-[(3S)-3-methoxyhex-1-yn-3-yl]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-[(3S)-3-methoxyhex-1-yn-3-yl]cyclobutane-1-carbonitrile
PubChem CID125469831
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name1-[(3S)-3-methoxyhex-1-yn-3-yl]cyclobutane-1-carbonitrile
SMILESC#C[C@](CCC)(OC)C1(C#N)CCC1
InChIInChI=1S/C12H17NO/c1-4-7-12(5-2,14-3)11(10-13)8-6-9-11/h2H,4,6-9H2,1,3H3/t12-/m1/s1
InChIKeyAFMRKDFNPWVZNH-GFCCVEGCSA-N
XLogP2.50
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(3R)-3-hydroxyhex-1-yn-3-yl]cyclobutane-1-carbonitrile
CID 125470078
1-(2-hydroxy-1-methoxybutan-2-yl)cycloheptane-1-carbonitrile
CID 79131621
3-ethyl-1-(2-hydroxy-1-methoxybutan-2-yl)cyclohexane-1-carbonitrile
CID 79132170
1-(1-hydroxy-1-phenylprop-2-ynyl)cyclobutane-1-carbonitrile
CID 118671494
1-(1-hydroxy-1-phenylbutyl)cyclohexane-1-carbonitrile
CID 79129358
4-(4-hydroxyheptan-4-yl)oxane-4-carbonitrile
CID 114867119
1,1-dimethoxybutyl thiocyanate
CID 175033369
1-(2-hydroxy-1-oxopropan-2-yl)cyclooctane-1-carbonitrile
CID 80603940
1-(2-hydroxy-1-oxopropan-2-yl)cyclohexane-1-carbonitrile
CID 79126716
1-[(1R)-1-hydroxy-1-(4-methylphenyl)prop-2-ynyl]cyclopropane-1-carbonitrile
CID 125472369
1-(2-hydroxy-1-methoxybutan-2-yl)-4,4-dimethylcyclohexane-1-carbonitrile
CID 79132622
4-(2-hydroxy-1-methoxybutan-2-yl)oxane-4-carbonitrile
CID 79132519

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-methoxyhex-1-yn-3-yl]cyclobutane-1-carbonitrile?
The IUPAC name of 1-[(3S)-3-methoxyhex-1-yn-3-yl]cyclobutane-1-carbonitrile (CID 125469831) is 1-[(3S)-3-methoxyhex-1-yn-3-yl]cyclobutane-1-carbonitrile.
What is the SMILES notation for 1-[(3S)-3-methoxyhex-1-yn-3-yl]cyclobutane-1-carbonitrile?
The canonical SMILES for 1-[(3S)-3-methoxyhex-1-yn-3-yl]cyclobutane-1-carbonitrile is C#C[C@](CCC)(OC)C1(C#N)CCC1.
What is the InChIKey of 1-[(3S)-3-methoxyhex-1-yn-3-yl]cyclobutane-1-carbonitrile?
The InChIKey is AFMRKDFNPWVZNH-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H17NO/c1-4-7-12(5-2,14-3)11(10-13)8-6-9-11/h2H,4,6-9H2,1,3H3/t12-/m1/s1.
What are the key properties of 1-[(3S)-3-methoxyhex-1-yn-3-yl]cyclobutane-1-carbonitrile?
1-[(3S)-3-methoxyhex-1-yn-3-yl]cyclobutane-1-carbonitrile has a molecular weight of 191.27 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-methoxyhex-1-yn-3-yl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 125469831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).