2-[(E,3R)-3-(1-cyanocyclopropyl)-3-hydroxybut-1-enyl]-5-methoxybenzoic acid

C16H17NO4 — CID 125468273

IUPAC2-[(E,3R)-3-(1-cyanocyclopropyl)-3-hydroxybut-1-enyl]-5-methoxybenzoic acid
SMILESCOc1ccc(/C=C/[C@@](C)(O)C2(C#N)CC2)c(C(=O)O)c1
InChIInChI=1S/C16H17NO4/c1-15(20,16(10-17)7-8-16)6-5-11-3-4-12(21-2)9-13(11)14(18)19/h3-6,9,20H,7-8H2,1-2H3,(H,18,19)/b6-5+/t15-/m1/s1
InChIKeyOCCHTDQTQQXDAA-LLYBFZRZSA-N
MW287.32 g/mol
LogP2.46
Rot. Bonds5

About 2-[(E,3R)-3-(1-cyanocyclopropyl)-3-hydroxybut-1-enyl]-5-methoxybenzoic acid

2-[(E,3R)-3-(1-cyanocyclopropyl)-3-hydroxybut-1-enyl]-5-methoxybenzoic acid (PubChem CID 125468273) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is 2-[(E,3R)-3-(1-cyanocyclopropyl)-3-hydroxybut-1-enyl]-5-methoxybenzoic acid.

Molecular Properties

Compound Name2-[(E,3R)-3-(1-cyanocyclopropyl)-3-hydroxybut-1-enyl]-5-methoxybenzoic acid
PubChem CID125468273
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Name2-[(E,3R)-3-(1-cyanocyclopropyl)-3-hydroxybut-1-enyl]-5-methoxybenzoic acid
SMILESCOc1ccc(/C=C/[C@@](C)(O)C2(C#N)CC2)c(C(=O)O)c1
InChIInChI=1S/C16H17NO4/c1-15(20,16(10-17)7-8-16)6-5-11-3-4-12(21-2)9-13(11)14(18)19/h3-6,9,20H,7-8H2,1-2H3,(H,18,19)/b6-5+/t15-/m1/s1
InChIKeyOCCHTDQTQQXDAA-LLYBFZRZSA-N
XLogP2.46
TPSA90.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(E,3S)-3-(1-cyanocyclopropyl)-3-hydroxybut-1-enyl]-5-methoxybenzoic acid
CID 125468275
5-methoxy-2-[3-(methylamino)prop-1-enyl]benzoic acid
CID 169474148
2-ethenyl-5-[(2-methylpropan-2-yl)oxy]benzoic acid
CID 67540721
tert-butyl 2-ethenyl-5-methoxybenzoate
CID 172649027
2-(4-azidobut-1-enyl)-5-methoxybenzoic acid
CID 170485850
2-ethenyl-5-(4-methoxyphenyl)benzoic acid
CID 91479677
5-methoxy-2-[3-(7-methoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl)prop-1-enyl]benzoic acid
CID 70287386
CID 171375610
CID 171375610
2-(2,2-dimethylpropanoyl)-4-methoxybenzaldehyde
CID 173118592
2-amino-5-methoxybenzoic acid;hydrochloride
CID 15618229
4-(6-methoxynaphthalene-2-carbonyl)benzoic acid
CID 70129561
2-[3-acetamido-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-5-methoxybenzoic acid
CID 170808507

Frequently Asked Questions

What is the IUPAC name of 2-[(E,3R)-3-(1-cyanocyclopropyl)-3-hydroxybut-1-enyl]-5-methoxybenzoic acid?
The IUPAC name of 2-[(E,3R)-3-(1-cyanocyclopropyl)-3-hydroxybut-1-enyl]-5-methoxybenzoic acid (CID 125468273) is 2-[(E,3R)-3-(1-cyanocyclopropyl)-3-hydroxybut-1-enyl]-5-methoxybenzoic acid.
What is the SMILES notation for 2-[(E,3R)-3-(1-cyanocyclopropyl)-3-hydroxybut-1-enyl]-5-methoxybenzoic acid?
The canonical SMILES for 2-[(E,3R)-3-(1-cyanocyclopropyl)-3-hydroxybut-1-enyl]-5-methoxybenzoic acid is COc1ccc(/C=C/[C@@](C)(O)C2(C#N)CC2)c(C(=O)O)c1.
What is the InChIKey of 2-[(E,3R)-3-(1-cyanocyclopropyl)-3-hydroxybut-1-enyl]-5-methoxybenzoic acid?
The InChIKey is OCCHTDQTQQXDAA-LLYBFZRZSA-N. The full InChI is InChI=1S/C16H17NO4/c1-15(20,16(10-17)7-8-16)6-5-11-3-4-12(21-2)9-13(11)14(18)19/h3-6,9,20H,7-8H2,1-2H3,(H,18,19)/b6-5+/t15-/m1/s1.
What are the key properties of 2-[(E,3R)-3-(1-cyanocyclopropyl)-3-hydroxybut-1-enyl]-5-methoxybenzoic acid?
2-[(E,3R)-3-(1-cyanocyclopropyl)-3-hydroxybut-1-enyl]-5-methoxybenzoic acid has a molecular weight of 287.32 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E,3R)-3-(1-cyanocyclopropyl)-3-hydroxybut-1-enyl]-5-methoxybenzoic acid is sourced from PubChem (CID 125468273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).