(2S)-3-(4-cyano-5-methylcyclohexa-1,3-dien-1-yl)oxy-2-hydroxy-2-methylpropanoic acid

C12H15NO4 — CID 163425730

IUPAC(2S)-3-(4-cyano-5-methylcyclohexa-1,3-dien-1-yl)oxy-2-hydroxy-2-methylpropanoic acid
SMILESCC1CC(OC[C@](C)(O)C(=O)O)=CC=C1C#N
InChIInChI=1S/C12H15NO4/c1-8-5-10(4-3-9(8)6-13)17-7-12(2,16)11(14)15/h3-4,8,16H,5,7H2,1-2H3,(H,14,15)/t8?,12-/m0/s1
InChIKeyAMISMFVCGCXGDU-MYIOLCAUSA-N
MW237.25 g/mol
LogP1.21
Rot. Bonds4

About (2S)-3-(4-cyano-5-methylcyclohexa-1,3-dien-1-yl)oxy-2-hydroxy-2-methylpropanoic acid

(2S)-3-(4-cyano-5-methylcyclohexa-1,3-dien-1-yl)oxy-2-hydroxy-2-methylpropanoic acid (PubChem CID 163425730) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is (2S)-3-(4-cyano-5-methylcyclohexa-1,3-dien-1-yl)oxy-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-cyano-5-methylcyclohexa-1,3-dien-1-yl)oxy-2-hydroxy-2-methylpropanoic acid
PubChem CID163425730
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name(2S)-3-(4-cyano-5-methylcyclohexa-1,3-dien-1-yl)oxy-2-hydroxy-2-methylpropanoic acid
SMILESCC1CC(OC[C@](C)(O)C(=O)O)=CC=C1C#N
InChIInChI=1S/C12H15NO4/c1-8-5-10(4-3-9(8)6-13)17-7-12(2,16)11(14)15/h3-4,8,16H,5,7H2,1-2H3,(H,14,15)/t8?,12-/m0/s1
InChIKeyAMISMFVCGCXGDU-MYIOLCAUSA-N
XLogP1.21
TPSA90.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-cyano-5-methylcyclohexa-1,3-dien-1-yl)oxy-2-hydroxy-2-methylpropanoic acid?
The IUPAC name of (2S)-3-(4-cyano-5-methylcyclohexa-1,3-dien-1-yl)oxy-2-hydroxy-2-methylpropanoic acid (CID 163425730) is (2S)-3-(4-cyano-5-methylcyclohexa-1,3-dien-1-yl)oxy-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for (2S)-3-(4-cyano-5-methylcyclohexa-1,3-dien-1-yl)oxy-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for (2S)-3-(4-cyano-5-methylcyclohexa-1,3-dien-1-yl)oxy-2-hydroxy-2-methylpropanoic acid is CC1CC(OC[C@](C)(O)C(=O)O)=CC=C1C#N.
What is the InChIKey of (2S)-3-(4-cyano-5-methylcyclohexa-1,3-dien-1-yl)oxy-2-hydroxy-2-methylpropanoic acid?
The InChIKey is AMISMFVCGCXGDU-MYIOLCAUSA-N. The full InChI is InChI=1S/C12H15NO4/c1-8-5-10(4-3-9(8)6-13)17-7-12(2,16)11(14)15/h3-4,8,16H,5,7H2,1-2H3,(H,14,15)/t8?,12-/m0/s1.
What are the key properties of (2S)-3-(4-cyano-5-methylcyclohexa-1,3-dien-1-yl)oxy-2-hydroxy-2-methylpropanoic acid?
(2S)-3-(4-cyano-5-methylcyclohexa-1,3-dien-1-yl)oxy-2-hydroxy-2-methylpropanoic acid has a molecular weight of 237.25 g/mol, XLogP of 1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-cyano-5-methylcyclohexa-1,3-dien-1-yl)oxy-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 163425730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).