2-[(3R)-3-(1-cyanocyclopropyl)-3-hydroxybut-1-ynyl]-6-methylbenzoic acid

C16H15NO3 — CID 125468513

IUPAC2-[(3R)-3-(1-cyanocyclopropyl)-3-hydroxybut-1-ynyl]-6-methylbenzoic acid
SMILESCc1cccc(C#C[C@@](C)(O)C2(C#N)CC2)c1C(=O)O
InChIInChI=1S/C16H15NO3/c1-11-4-3-5-12(13(11)14(18)19)6-7-15(2,20)16(10-17)8-9-16/h3-5,20H,8-9H2,1-2H3,(H,18,19)/t15-/m1/s1
InChIKeyYJAJIZQZSBUDNX-OAHLLOKOSA-N
MW269.30 g/mol
LogP2.10
Rot. Bonds2

About 2-[(3R)-3-(1-cyanocyclopropyl)-3-hydroxybut-1-ynyl]-6-methylbenzoic acid

2-[(3R)-3-(1-cyanocyclopropyl)-3-hydroxybut-1-ynyl]-6-methylbenzoic acid (PubChem CID 125468513) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is 2-[(3R)-3-(1-cyanocyclopropyl)-3-hydroxybut-1-ynyl]-6-methylbenzoic acid.

Molecular Properties

Compound Name2-[(3R)-3-(1-cyanocyclopropyl)-3-hydroxybut-1-ynyl]-6-methylbenzoic acid
PubChem CID125468513
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Name2-[(3R)-3-(1-cyanocyclopropyl)-3-hydroxybut-1-ynyl]-6-methylbenzoic acid
SMILESCc1cccc(C#C[C@@](C)(O)C2(C#N)CC2)c1C(=O)O
InChIInChI=1S/C16H15NO3/c1-11-4-3-5-12(13(11)14(18)19)6-7-15(2,20)16(10-17)8-9-16/h3-5,20H,8-9H2,1-2H3,(H,18,19)/t15-/m1/s1
InChIKeyYJAJIZQZSBUDNX-OAHLLOKOSA-N
XLogP2.10
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.10
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

2-[(3S)-3-(1-cyanocyclopropyl)-3-hydroxybut-1-ynyl]benzenesulfonamide
CID 125467601
3-[(3S)-3-(1-cyanocyclopropyl)-3-hydroxybut-1-ynyl]-N-methylbenzamide
CID 125464754
1-[(2R)-2-hydroxy-4-pyridin-3-ylbut-3-yn-2-yl]cyclopropane-1-carbonitrile
CID 125472365
tritio 2-cyano-6-methylbenzoate
CID 88949376
4-[(3R)-3-(1-cyanocyclopropyl)-3-hydroxy-3-phenylprop-1-ynyl]benzoic acid
CID 125468810
2-[(3S)-3-(3-cyanooxetan-3-yl)-3-hydroxy-4-methylpent-1-ynyl]benzoic acid
CID 125468469
3-[(3R)-3-acetyloxy-3-(1-cyanocyclopropyl)-4-methylpent-1-ynyl]benzoic acid
CID 125468598
(Z,6S)-6-(1-cyanocyclopropyl)-6-hydroxy-3-(trifluoromethyl)hept-2-en-4-ynamide
CID 125486504
2-[2-(dicyanomethylidene)hydrazinyl]-6-methylbenzoic acid
CID 169337524
(Z,6R)-6-(1-cyanocyclobutyl)-6-hydroxy-2,3-dimethylhept-2-en-4-ynoic acid
CID 125486812
sodium;(2-carboxy-3-methylphenyl)mercury;hydrate
CID 6452728
2-(2-cyanoethenyl)-6-methylbenzoic acid
CID 169483683

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-(1-cyanocyclopropyl)-3-hydroxybut-1-ynyl]-6-methylbenzoic acid?
The IUPAC name of 2-[(3R)-3-(1-cyanocyclopropyl)-3-hydroxybut-1-ynyl]-6-methylbenzoic acid (CID 125468513) is 2-[(3R)-3-(1-cyanocyclopropyl)-3-hydroxybut-1-ynyl]-6-methylbenzoic acid.
What is the SMILES notation for 2-[(3R)-3-(1-cyanocyclopropyl)-3-hydroxybut-1-ynyl]-6-methylbenzoic acid?
The canonical SMILES for 2-[(3R)-3-(1-cyanocyclopropyl)-3-hydroxybut-1-ynyl]-6-methylbenzoic acid is Cc1cccc(C#C[C@@](C)(O)C2(C#N)CC2)c1C(=O)O.
What is the InChIKey of 2-[(3R)-3-(1-cyanocyclopropyl)-3-hydroxybut-1-ynyl]-6-methylbenzoic acid?
The InChIKey is YJAJIZQZSBUDNX-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H15NO3/c1-11-4-3-5-12(13(11)14(18)19)6-7-15(2,20)16(10-17)8-9-16/h3-5,20H,8-9H2,1-2H3,(H,18,19)/t15-/m1/s1.
What are the key properties of 2-[(3R)-3-(1-cyanocyclopropyl)-3-hydroxybut-1-ynyl]-6-methylbenzoic acid?
2-[(3R)-3-(1-cyanocyclopropyl)-3-hydroxybut-1-ynyl]-6-methylbenzoic acid has a molecular weight of 269.30 g/mol, XLogP of 2.10, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-(1-cyanocyclopropyl)-3-hydroxybut-1-ynyl]-6-methylbenzoic acid is sourced from PubChem (CID 125468513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).