2-[(3S)-3-(3-cyanooxetan-3-yl)-3-hydroxy-4-methylpent-1-ynyl]benzoic acid

C17H17NO4 — CID 125468469

IUPAC2-[(3S)-3-(3-cyanooxetan-3-yl)-3-hydroxy-4-methylpent-1-ynyl]benzoic acid
SMILESCC(C)[C@](O)(C#Cc1ccccc1C(=O)O)C1(C#N)COC1
InChIInChI=1S/C17H17NO4/c1-12(2)17(21,16(9-18)10-22-11-16)8-7-13-5-3-4-6-14(13)15(19)20/h3-6,12,21H,10-11H2,1-2H3,(H,19,20)/t17-/m1/s1
InChIKeyVQTFEDMEZFUBDO-QGZVFWFLSA-N
MW299.33 g/mol
LogP1.66
Rot. Bonds3

About 2-[(3S)-3-(3-cyanooxetan-3-yl)-3-hydroxy-4-methylpent-1-ynyl]benzoic acid

2-[(3S)-3-(3-cyanooxetan-3-yl)-3-hydroxy-4-methylpent-1-ynyl]benzoic acid (PubChem CID 125468469) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is 2-[(3S)-3-(3-cyanooxetan-3-yl)-3-hydroxy-4-methylpent-1-ynyl]benzoic acid.

Molecular Properties

Compound Name2-[(3S)-3-(3-cyanooxetan-3-yl)-3-hydroxy-4-methylpent-1-ynyl]benzoic acid
PubChem CID125468469
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name2-[(3S)-3-(3-cyanooxetan-3-yl)-3-hydroxy-4-methylpent-1-ynyl]benzoic acid
SMILESCC(C)[C@](O)(C#Cc1ccccc1C(=O)O)C1(C#N)COC1
InChIInChI=1S/C17H17NO4/c1-12(2)17(21,16(9-18)10-22-11-16)8-7-13-5-3-4-6-14(13)15(19)20/h3-6,12,21H,10-11H2,1-2H3,(H,19,20)/t17-/m1/s1
InChIKeyVQTFEDMEZFUBDO-QGZVFWFLSA-N
XLogP1.66
TPSA90.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-cyanooxetan-3-yl)benzoic acid
CID 171934851
2-[(E,3S)-3-(1-cyanocyclopropyl)-3-hydroxy-4-methylpent-1-enyl]benzoic acid
CID 125468374
methyl 2-[(3S)-3-(1-cyanocyclobutyl)-3-hydroxybut-1-ynyl]benzoate
CID 125468209
2-[(3R)-3-(1-cyanocyclopropyl)-3-hydroxybut-1-ynyl]-6-methylbenzoic acid
CID 125468513
2-(3-cyanoprop-1-ynyl)benzoic acid
CID 91875011
2-(3-aminoprop-1-ynyl)benzoic acid
CID 67117343
4-[(3R)-3-(1-cyanocyclopropyl)-3-hydroxy-3-phenylprop-1-ynyl]benzoic acid
CID 125468810
3-(1-hydroxy-1-phenylethyl)oxane-3-carbonitrile
CID 103715669
2-[6-(2-cyanophenyl)hex-3-en-1,5-diynyl]benzoic acid
CID 71419234
2-pent-1-ynylbenzoic acid
CID 10419975
2-[(3S)-3-(1-cyanocyclopropyl)-3-hydroxybut-1-ynyl]benzenesulfonamide
CID 125467601
2-(3-sulfanylprop-1-ynyl)benzoic acid
CID 169486396

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-(3-cyanooxetan-3-yl)-3-hydroxy-4-methylpent-1-ynyl]benzoic acid?
The IUPAC name of 2-[(3S)-3-(3-cyanooxetan-3-yl)-3-hydroxy-4-methylpent-1-ynyl]benzoic acid (CID 125468469) is 2-[(3S)-3-(3-cyanooxetan-3-yl)-3-hydroxy-4-methylpent-1-ynyl]benzoic acid.
What is the SMILES notation for 2-[(3S)-3-(3-cyanooxetan-3-yl)-3-hydroxy-4-methylpent-1-ynyl]benzoic acid?
The canonical SMILES for 2-[(3S)-3-(3-cyanooxetan-3-yl)-3-hydroxy-4-methylpent-1-ynyl]benzoic acid is CC(C)[C@](O)(C#Cc1ccccc1C(=O)O)C1(C#N)COC1.
What is the InChIKey of 2-[(3S)-3-(3-cyanooxetan-3-yl)-3-hydroxy-4-methylpent-1-ynyl]benzoic acid?
The InChIKey is VQTFEDMEZFUBDO-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H17NO4/c1-12(2)17(21,16(9-18)10-22-11-16)8-7-13-5-3-4-6-14(13)15(19)20/h3-6,12,21H,10-11H2,1-2H3,(H,19,20)/t17-/m1/s1.
What are the key properties of 2-[(3S)-3-(3-cyanooxetan-3-yl)-3-hydroxy-4-methylpent-1-ynyl]benzoic acid?
2-[(3S)-3-(3-cyanooxetan-3-yl)-3-hydroxy-4-methylpent-1-ynyl]benzoic acid has a molecular weight of 299.33 g/mol, XLogP of 1.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-(3-cyanooxetan-3-yl)-3-hydroxy-4-methylpent-1-ynyl]benzoic acid is sourced from PubChem (CID 125468469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).