(1R,6S)-6-[(5-phenyl-1,2-oxazol-3-yl)methylamino]cyclohex-3-ene-1-carboxylic acid

C17H18N2O3 — CID 167840679

IUPAC(1R,6S)-6-[(5-phenyl-1,2-oxazol-3-yl)methylamino]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@@H]1CC=CC[C@@H]1NCc1cc(-c2ccccc2)on1
InChIInChI=1S/C17H18N2O3/c20-17(21)14-8-4-5-9-15(14)18-11-13-10-16(22-19-13)12-6-2-1-3-7-12/h1-7,10,14-15,18H,8-9,11H2,(H,20,21)/t14-,15+/m1/s1
InChIKeyZELGOWYBUSDGNE-CABCVRRESA-N
MW298.34 g/mol
LogP2.85
Rot. Bonds5

About (1R,6S)-6-[(5-phenyl-1,2-oxazol-3-yl)methylamino]cyclohex-3-ene-1-carboxylic acid

(1R,6S)-6-[(5-phenyl-1,2-oxazol-3-yl)methylamino]cyclohex-3-ene-1-carboxylic acid (PubChem CID 167840679) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is (1R,6S)-6-[(5-phenyl-1,2-oxazol-3-yl)methylamino]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,6S)-6-[(5-phenyl-1,2-oxazol-3-yl)methylamino]cyclohex-3-ene-1-carboxylic acid
PubChem CID167840679
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name(1R,6S)-6-[(5-phenyl-1,2-oxazol-3-yl)methylamino]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@@H]1CC=CC[C@@H]1NCc1cc(-c2ccccc2)on1
InChIInChI=1S/C17H18N2O3/c20-17(21)14-8-4-5-9-15(14)18-11-13-10-16(22-19-13)12-6-2-1-3-7-12/h1-7,10,14-15,18H,8-9,11H2,(H,20,21)/t14-,15+/m1/s1
InChIKeyZELGOWYBUSDGNE-CABCVRRESA-N
XLogP2.85
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cis-(1S,2R)-2-methyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]cyclopropane-1-carboxamide
CID 95150035
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CID 16866467
N-[(5-phenyl-1,2-oxazol-3-yl)methyl]cyclopentanamine
CID 170752500
2-phenyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]acetamide
CID 16866545
N-[(5-phenyl-1,2-oxazol-3-yl)methyl]cyclohexanamine
CID 170752624
N-[[5-(4-phenylphenyl)-1,2-oxazol-3-yl]methyl]adamantane-1-carboxamide
CID 16867478
1-[(5-phenyl-1,2-oxazol-3-yl)methylcarbamoyl]piperidine-4-carboxylic acid
CID 122000164
4-chloro-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]benzamide
CID 16866496
3-(5-phenyl-1,2-oxazol-3-yl)propanoic acid
CID 53414694
ethyl 4-[N'-methyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111164300
1-[(1-hydroxycyclopentyl)methyl]-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]urea
CID 111104199
2-methyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]propan-2-amine
CID 112723924

Frequently Asked Questions

What is the IUPAC name of (1R,6S)-6-[(5-phenyl-1,2-oxazol-3-yl)methylamino]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1R,6S)-6-[(5-phenyl-1,2-oxazol-3-yl)methylamino]cyclohex-3-ene-1-carboxylic acid (CID 167840679) is (1R,6S)-6-[(5-phenyl-1,2-oxazol-3-yl)methylamino]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1R,6S)-6-[(5-phenyl-1,2-oxazol-3-yl)methylamino]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1R,6S)-6-[(5-phenyl-1,2-oxazol-3-yl)methylamino]cyclohex-3-ene-1-carboxylic acid is O=C(O)[C@@H]1CC=CC[C@@H]1NCc1cc(-c2ccccc2)on1.
What is the InChIKey of (1R,6S)-6-[(5-phenyl-1,2-oxazol-3-yl)methylamino]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is ZELGOWYBUSDGNE-CABCVRRESA-N. The full InChI is InChI=1S/C17H18N2O3/c20-17(21)14-8-4-5-9-15(14)18-11-13-10-16(22-19-13)12-6-2-1-3-7-12/h1-7,10,14-15,18H,8-9,11H2,(H,20,21)/t14-,15+/m1/s1.
What are the key properties of (1R,6S)-6-[(5-phenyl-1,2-oxazol-3-yl)methylamino]cyclohex-3-ene-1-carboxylic acid?
(1R,6S)-6-[(5-phenyl-1,2-oxazol-3-yl)methylamino]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 298.34 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-6-[(5-phenyl-1,2-oxazol-3-yl)methylamino]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 167840679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).