(2S)-2-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]-2-phenylacetic acid

C15H15NO4 — CID 135910914

IUPAC(2S)-2-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]-2-phenylacetic acid
SMILESO=C1CCCC(O)=C1/C=N/[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C15H15NO4/c17-12-7-4-8-13(18)11(12)9-16-14(15(19)20)10-5-2-1-3-6-10/h1-3,5-6,9,14,17H,4,7-8H2,(H,19,20)/b16-9+/t14-/m0/s1
InChIKeyYHOQQDFSMJASGZ-FSEGOYHTSA-N
MW273.29 g/mol
LogP2.45
Rot. Bonds4

About (2S)-2-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]-2-phenylacetic acid

(2S)-2-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]-2-phenylacetic acid (PubChem CID 135910914) has the molecular formula C15H15NO4 and a molecular weight of 273.29 g/mol. Its IUPAC name is (2S)-2-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]-2-phenylacetic acid
PubChem CID135910914
Molecular FormulaC15H15NO4
Molecular Weight273.29 g/mol
Exact Mass273.10
IUPAC Name(2S)-2-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]-2-phenylacetic acid
SMILESO=C1CCCC(O)=C1/C=N/[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C15H15NO4/c17-12-7-4-8-13(18)11(12)9-16-14(15(19)20)10-5-2-1-3-6-10/h1-3,5-6,9,14,17H,4,7-8H2,(H,19,20)/b16-9+/t14-/m0/s1
InChIKeyYHOQQDFSMJASGZ-FSEGOYHTSA-N
XLogP2.45
TPSA86.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[(2-fluorophenyl)iminomethyl]-3-hydroxycyclohex-2-en-1-one
CID 135427608
2-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]pentanedioic acid
CID 135798260
3-hydroxy-2-[(2-hydroxy-6-oxocyclohexen-1-yl)-phenylmethyl]cyclohex-2-en-1-one
CID 830732
3-hydroxy-2-(1-hydroxybutan-2-yliminomethyl)cyclohex-2-en-1-one
CID 135519854
2-hydroxy-6-oxocyclohexene-1-carbothialdehyde
CID 135997825
2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-2-phenylacetic acid
CID 136680557
3-hydroxy-2-[(E)-(phenylhydrazinylidene)methyl]cyclopent-2-en-1-one
CID 135604836
(2-hydroxy-6-oxocyclohexen-1-yl)methylidenethiourea
CID 135406836
3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]cyclohex-2-en-1-one
CID 135432631
2-[2-(dimethylamino)ethyliminomethyl]-3-hydroxycyclohex-2-en-1-one
CID 169322882
(2S)-2-isocyanato-2-phenylacetic acid
CID 87542964
3-hydroxy-2-[1-(2-hydroxy-6-oxocyclohexen-1-yl)-2-phenylethyl]cyclohex-2-en-1-one
CID 171979446

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]-2-phenylacetic acid?
The IUPAC name of (2S)-2-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]-2-phenylacetic acid (CID 135910914) is (2S)-2-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]-2-phenylacetic acid?
The canonical SMILES for (2S)-2-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]-2-phenylacetic acid is O=C1CCCC(O)=C1/C=N/[C@H](C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-2-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]-2-phenylacetic acid?
The InChIKey is YHOQQDFSMJASGZ-FSEGOYHTSA-N. The full InChI is InChI=1S/C15H15NO4/c17-12-7-4-8-13(18)11(12)9-16-14(15(19)20)10-5-2-1-3-6-10/h1-3,5-6,9,14,17H,4,7-8H2,(H,19,20)/b16-9+/t14-/m0/s1.
What are the key properties of (2S)-2-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]-2-phenylacetic acid?
(2S)-2-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]-2-phenylacetic acid has a molecular weight of 273.29 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-hydroxy-6-oxocyclohexen-1-yl)methylideneamino]-2-phenylacetic acid is sourced from PubChem (CID 135910914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).