3-[(3R)-3-acetyloxy-3-(1-cyanocyclopropyl)-4-methylpent-1-ynyl]benzoic acid

C19H19NO4 — CID 125468598

IUPAC3-[(3R)-3-acetyloxy-3-(1-cyanocyclopropyl)-4-methylpent-1-ynyl]benzoic acid
SMILESCC(=O)O[C@@](C#Cc1cccc(C(=O)O)c1)(C(C)C)C1(C#N)CC1
InChIInChI=1S/C19H19NO4/c1-13(2)19(24-14(3)21,18(12-20)9-10-18)8-7-15-5-4-6-16(11-15)17(22)23/h4-6,11,13H,9-10H2,1-3H3,(H,22,23)/t19-/m0/s1
InChIKeyKADWXZDSTYLPMT-IBGZPJMESA-N
MW325.36 g/mol
LogP3.00
Rot. Bonds4

About 3-[(3R)-3-acetyloxy-3-(1-cyanocyclopropyl)-4-methylpent-1-ynyl]benzoic acid

3-[(3R)-3-acetyloxy-3-(1-cyanocyclopropyl)-4-methylpent-1-ynyl]benzoic acid (PubChem CID 125468598) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is 3-[(3R)-3-acetyloxy-3-(1-cyanocyclopropyl)-4-methylpent-1-ynyl]benzoic acid.

Molecular Properties

Compound Name3-[(3R)-3-acetyloxy-3-(1-cyanocyclopropyl)-4-methylpent-1-ynyl]benzoic acid
PubChem CID125468598
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name3-[(3R)-3-acetyloxy-3-(1-cyanocyclopropyl)-4-methylpent-1-ynyl]benzoic acid
SMILESCC(=O)O[C@@](C#Cc1cccc(C(=O)O)c1)(C(C)C)C1(C#N)CC1
InChIInChI=1S/C19H19NO4/c1-13(2)19(24-14(3)21,18(12-20)9-10-18)8-7-15-5-4-6-16(11-15)17(22)23/h4-6,11,13H,9-10H2,1-3H3,(H,22,23)/t19-/m0/s1
InChIKeyKADWXZDSTYLPMT-IBGZPJMESA-N
XLogP3.00
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(3S)-3-(1-cyanocyclopropyl)-3-hydroxybut-1-ynyl]-N-methylbenzamide
CID 125464754
3-(3-hydroxybut-1-ynyl)benzoic acid
CID 122242557
3-(azanylidyne(113C)methyl)(13C)benzoic acid
CID 76973042
3-cyanobenzoic acid;silver
CID 88821173
3-[2-[2-[2-(2-cyanophenyl)ethynyl]phenyl]ethynyl]benzoic acid
CID 71419192
4-[(3R)-3-(1-cyanocyclopropyl)-3-hydroxy-3-phenylprop-1-ynyl]benzoic acid
CID 125468810
3-[2-[2-amino-3-[2-(3-carboxyphenyl)ethynyl]-5-propan-2-ylphenyl]ethynyl]benzoic acid
CID 46835128
2-[(3R)-3-(1-cyanocyclopropyl)-3-hydroxybut-1-ynyl]-6-methylbenzoic acid
CID 125468513
3-(3-sulfanylprop-1-ynyl)benzoic acid
CID 169486382
3-[2-(3-carboxyphenyl)ethynyl]phthalic acid
CID 139987229
3-ethynylbenzoic acid
CID 15897047
3-(3-acetylphenyl)prop-2-ynoic acid
CID 170904208

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-acetyloxy-3-(1-cyanocyclopropyl)-4-methylpent-1-ynyl]benzoic acid?
The IUPAC name of 3-[(3R)-3-acetyloxy-3-(1-cyanocyclopropyl)-4-methylpent-1-ynyl]benzoic acid (CID 125468598) is 3-[(3R)-3-acetyloxy-3-(1-cyanocyclopropyl)-4-methylpent-1-ynyl]benzoic acid.
What is the SMILES notation for 3-[(3R)-3-acetyloxy-3-(1-cyanocyclopropyl)-4-methylpent-1-ynyl]benzoic acid?
The canonical SMILES for 3-[(3R)-3-acetyloxy-3-(1-cyanocyclopropyl)-4-methylpent-1-ynyl]benzoic acid is CC(=O)O[C@@](C#Cc1cccc(C(=O)O)c1)(C(C)C)C1(C#N)CC1.
What is the InChIKey of 3-[(3R)-3-acetyloxy-3-(1-cyanocyclopropyl)-4-methylpent-1-ynyl]benzoic acid?
The InChIKey is KADWXZDSTYLPMT-IBGZPJMESA-N. The full InChI is InChI=1S/C19H19NO4/c1-13(2)19(24-14(3)21,18(12-20)9-10-18)8-7-15-5-4-6-16(11-15)17(22)23/h4-6,11,13H,9-10H2,1-3H3,(H,22,23)/t19-/m0/s1.
What are the key properties of 3-[(3R)-3-acetyloxy-3-(1-cyanocyclopropyl)-4-methylpent-1-ynyl]benzoic acid?
3-[(3R)-3-acetyloxy-3-(1-cyanocyclopropyl)-4-methylpent-1-ynyl]benzoic acid has a molecular weight of 325.36 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-acetyloxy-3-(1-cyanocyclopropyl)-4-methylpent-1-ynyl]benzoic acid is sourced from PubChem (CID 125468598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).