methyl 2-[(3S)-3-(1-cyanocyclobutyl)-3-hydroxybut-1-ynyl]benzoate

C17H17NO3 — CID 125468209

IUPACmethyl 2-[(3S)-3-(1-cyanocyclobutyl)-3-hydroxybut-1-ynyl]benzoate
SMILESCOC(=O)c1ccccc1C#C[C@](C)(O)C1(C#N)CCC1
InChIInChI=1S/C17H17NO3/c1-16(20,17(12-18)9-5-10-17)11-8-13-6-3-4-7-14(13)15(19)21-2/h3-4,6-7,20H,5,9-10H2,1-2H3/t16-/m0/s1
InChIKeyDDSHUWYIXKDYOE-INIZCTEOSA-N
MW283.33 g/mol
LogP2.27
Rot. Bonds2

About methyl 2-[(3S)-3-(1-cyanocyclobutyl)-3-hydroxybut-1-ynyl]benzoate

methyl 2-[(3S)-3-(1-cyanocyclobutyl)-3-hydroxybut-1-ynyl]benzoate (PubChem CID 125468209) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is methyl 2-[(3S)-3-(1-cyanocyclobutyl)-3-hydroxybut-1-ynyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(3S)-3-(1-cyanocyclobutyl)-3-hydroxybut-1-ynyl]benzoate
PubChem CID125468209
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Namemethyl 2-[(3S)-3-(1-cyanocyclobutyl)-3-hydroxybut-1-ynyl]benzoate
SMILESCOC(=O)c1ccccc1C#C[C@](C)(O)C1(C#N)CCC1
InChIInChI=1S/C17H17NO3/c1-16(20,17(12-18)9-5-10-17)11-8-13-6-3-4-7-14(13)15(19)21-2/h3-4,6-7,20H,5,9-10H2,1-2H3/t16-/m0/s1
InChIKeyDDSHUWYIXKDYOE-INIZCTEOSA-N
XLogP2.27
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[(3S)-3-(1-cyanocyclobutyl)-3-hydroxybut-1-ynyl]benzoate with MolForge

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Related Compounds

2-[(3S)-3-(1-cyanocyclopropyl)-3-hydroxybut-1-ynyl]benzenesulfonamide
CID 125467601
methyl 2-(2-cyclohexylethynyl)benzoate
CID 50900175
3-[(3S)-3-(1-cyanocyclopropyl)-3-hydroxybut-1-ynyl]-N-methylbenzamide
CID 125464754
2-[(3S)-3-(3-cyanooxetan-3-yl)-3-hydroxy-4-methylpent-1-ynyl]benzoic acid
CID 125468469
1-[1-hydroxy-1-(2-methoxyphenyl)ethyl]cyclopentane-1-carbonitrile
CID 79130468
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
1-[(2R)-2-hydroxy-4-pyridin-3-ylbut-3-yn-2-yl]cyclopropane-1-carbonitrile
CID 125472365
(Z,6R)-6-(1-cyanocyclobutyl)-6-hydroxy-2,3-dimethylhept-2-en-4-ynoic acid
CID 125486812
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
2,3-dimethylbutane-2,3-diol;(2-methoxycarbonylphenyl)boronic acid
CID 175026663
methyl 2-(2-bromo-1-cyanocyclobutyl)benzoate
CID 171798040
2-carbamoylbenzoic acid;methyl 2-cyanobenzoate
CID 157481370

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-3-(1-cyanocyclobutyl)-3-hydroxybut-1-ynyl]benzoate?
The IUPAC name of methyl 2-[(3S)-3-(1-cyanocyclobutyl)-3-hydroxybut-1-ynyl]benzoate (CID 125468209) is methyl 2-[(3S)-3-(1-cyanocyclobutyl)-3-hydroxybut-1-ynyl]benzoate.
What is the SMILES notation for methyl 2-[(3S)-3-(1-cyanocyclobutyl)-3-hydroxybut-1-ynyl]benzoate?
The canonical SMILES for methyl 2-[(3S)-3-(1-cyanocyclobutyl)-3-hydroxybut-1-ynyl]benzoate is COC(=O)c1ccccc1C#C[C@](C)(O)C1(C#N)CCC1.
What is the InChIKey of methyl 2-[(3S)-3-(1-cyanocyclobutyl)-3-hydroxybut-1-ynyl]benzoate?
The InChIKey is DDSHUWYIXKDYOE-INIZCTEOSA-N. The full InChI is InChI=1S/C17H17NO3/c1-16(20,17(12-18)9-5-10-17)11-8-13-6-3-4-7-14(13)15(19)21-2/h3-4,6-7,20H,5,9-10H2,1-2H3/t16-/m0/s1.
What are the key properties of methyl 2-[(3S)-3-(1-cyanocyclobutyl)-3-hydroxybut-1-ynyl]benzoate?
methyl 2-[(3S)-3-(1-cyanocyclobutyl)-3-hydroxybut-1-ynyl]benzoate has a molecular weight of 283.33 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-3-(1-cyanocyclobutyl)-3-hydroxybut-1-ynyl]benzoate is sourced from PubChem (CID 125468209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).