4-[(3S)-3-(1-cyanocyclopropyl)-3-cyclobutyl-3-hydroxyprop-1-ynyl]benzoic acid

C18H17NO3 — CID 125468892

IUPAC4-[(3S)-3-(1-cyanocyclopropyl)-3-cyclobutyl-3-hydroxyprop-1-ynyl]benzoic acid
SMILESN#CC1([C@@](O)(C#Cc2ccc(C(=O)O)cc2)C2CCC2)CC1
InChIInChI=1S/C18H17NO3/c19-12-17(10-11-17)18(22,15-2-1-3-15)9-8-13-4-6-14(7-5-13)16(20)21/h4-7,15,22H,1-3,10-11H2,(H,20,21)/t18-/m1/s1
InChIKeyRGWSTTWFXJSRSQ-GOSISDBHSA-N
MW295.34 g/mol
LogP2.57
Rot. Bonds3

About 4-[(3S)-3-(1-cyanocyclopropyl)-3-cyclobutyl-3-hydroxyprop-1-ynyl]benzoic acid

4-[(3S)-3-(1-cyanocyclopropyl)-3-cyclobutyl-3-hydroxyprop-1-ynyl]benzoic acid (PubChem CID 125468892) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 4-[(3S)-3-(1-cyanocyclopropyl)-3-cyclobutyl-3-hydroxyprop-1-ynyl]benzoic acid.

Molecular Properties

Compound Name4-[(3S)-3-(1-cyanocyclopropyl)-3-cyclobutyl-3-hydroxyprop-1-ynyl]benzoic acid
PubChem CID125468892
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name4-[(3S)-3-(1-cyanocyclopropyl)-3-cyclobutyl-3-hydroxyprop-1-ynyl]benzoic acid
SMILESN#CC1([C@@](O)(C#Cc2ccc(C(=O)O)cc2)C2CCC2)CC1
InChIInChI=1S/C18H17NO3/c19-12-17(10-11-17)18(22,15-2-1-3-15)9-8-13-4-6-14(7-5-13)16(20)21/h4-7,15,22H,1-3,10-11H2,(H,20,21)/t18-/m1/s1
InChIKeyRGWSTTWFXJSRSQ-GOSISDBHSA-N
XLogP2.57
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(3R)-3-(1-cyanocyclopropyl)-3-cyclopropyl-3-hydroxyprop-1-ynyl]benzoic acid
CID 125468788
4-[(3R)-3-(1-cyanocyclopropyl)-3-hydroxy-3-phenylprop-1-ynyl]benzoic acid
CID 125468810
3-[(3S)-3-(1-cyanocyclopropyl)-3-cyclopentyl-3-hydroxyprop-1-ynyl]benzonitrile
CID 125468968
4-(2-carboxyethynyl)benzoic acid
CID 11106139
4-[4-[2-[4-(4-carboxybenzoyl)phenyl]ethynyl]benzoyl]benzoic acid
CID 139933830
3-[(3S)-3-(1-cyanocyclopropyl)-3-hydroxybut-1-ynyl]-N-methylbenzamide
CID 125464754
4-[cyclobutyl(difluoro)methyl]benzoic acid
CID 69437237
4-(1-cyclopentyl-1-hydroxyethyl)benzoic acid
CID 115040165
4-[(E,3S)-3-(1-cyanocyclopropyl)-4-ethyl-3-hydroxyhex-1-enyl]benzoic acid
CID 125468780
4-[4-(4-cyanophenyl)phenyl]benzoic acid
CID 102170624
3-[(3R)-3-acetyloxy-3-(1-cyanocyclopropyl)-4-methylpent-1-ynyl]benzoic acid
CID 125468598
4-[4-[4-(hydroxymethyl)cyclohexyl]buta-1,3-diynyl]benzoic acid
CID 89158469

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-(1-cyanocyclopropyl)-3-cyclobutyl-3-hydroxyprop-1-ynyl]benzoic acid?
The IUPAC name of 4-[(3S)-3-(1-cyanocyclopropyl)-3-cyclobutyl-3-hydroxyprop-1-ynyl]benzoic acid (CID 125468892) is 4-[(3S)-3-(1-cyanocyclopropyl)-3-cyclobutyl-3-hydroxyprop-1-ynyl]benzoic acid.
What is the SMILES notation for 4-[(3S)-3-(1-cyanocyclopropyl)-3-cyclobutyl-3-hydroxyprop-1-ynyl]benzoic acid?
The canonical SMILES for 4-[(3S)-3-(1-cyanocyclopropyl)-3-cyclobutyl-3-hydroxyprop-1-ynyl]benzoic acid is N#CC1([C@@](O)(C#Cc2ccc(C(=O)O)cc2)C2CCC2)CC1.
What is the InChIKey of 4-[(3S)-3-(1-cyanocyclopropyl)-3-cyclobutyl-3-hydroxyprop-1-ynyl]benzoic acid?
The InChIKey is RGWSTTWFXJSRSQ-GOSISDBHSA-N. The full InChI is InChI=1S/C18H17NO3/c19-12-17(10-11-17)18(22,15-2-1-3-15)9-8-13-4-6-14(7-5-13)16(20)21/h4-7,15,22H,1-3,10-11H2,(H,20,21)/t18-/m1/s1.
What are the key properties of 4-[(3S)-3-(1-cyanocyclopropyl)-3-cyclobutyl-3-hydroxyprop-1-ynyl]benzoic acid?
4-[(3S)-3-(1-cyanocyclopropyl)-3-cyclobutyl-3-hydroxyprop-1-ynyl]benzoic acid has a molecular weight of 295.34 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-(1-cyanocyclopropyl)-3-cyclobutyl-3-hydroxyprop-1-ynyl]benzoic acid is sourced from PubChem (CID 125468892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).