(4S)-4-(cyclohexylmethyl)-2-phenyl-4,5-dihydro-1,3-oxazole-5-carboxylic acid

C17H21NO3 — CID 70256728

IUPAC(4S)-4-(cyclohexylmethyl)-2-phenyl-4,5-dihydro-1,3-oxazole-5-carboxylic acid
SMILESO=C(O)C1OC(c2ccccc2)=N[C@H]1CC1CCCCC1
InChIInChI=1S/C17H21NO3/c19-17(20)15-14(11-12-7-3-1-4-8-12)18-16(21-15)13-9-5-2-6-10-13/h2,5-6,9-10,12,14-15H,1,3-4,7-8,11H2,(H,19,20)/t14-,15?/m0/s1
InChIKeyCHZDSELZZCRDKB-MLCCFXAWSA-N
MW287.36 g/mol
LogP3.26
Rot. Bonds4

About (4S)-4-(cyclohexylmethyl)-2-phenyl-4,5-dihydro-1,3-oxazole-5-carboxylic acid

(4S)-4-(cyclohexylmethyl)-2-phenyl-4,5-dihydro-1,3-oxazole-5-carboxylic acid (PubChem CID 70256728) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is (4S)-4-(cyclohexylmethyl)-2-phenyl-4,5-dihydro-1,3-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name(4S)-4-(cyclohexylmethyl)-2-phenyl-4,5-dihydro-1,3-oxazole-5-carboxylic acid
PubChem CID70256728
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name(4S)-4-(cyclohexylmethyl)-2-phenyl-4,5-dihydro-1,3-oxazole-5-carboxylic acid
SMILESO=C(O)C1OC(c2ccccc2)=N[C@H]1CC1CCCCC1
InChIInChI=1S/C17H21NO3/c19-17(20)15-14(11-12-7-3-1-4-8-12)18-16(21-15)13-9-5-2-6-10-13/h2,5-6,9-10,12,14-15H,1,3-4,7-8,11H2,(H,19,20)/t14-,15?/m0/s1
InChIKeyCHZDSELZZCRDKB-MLCCFXAWSA-N
XLogP3.26
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-4-(cyclohexylmethyl)-5-ethenyl-2-phenyl-4,5-dihydro-1,3-oxazole
CID 70259708
2-phenyl-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,3]oxazole
CID 10584792
methyl (4S)-4-benzyl-2-phenyl-4,5-dihydro-1,3-oxazole-5-carboxylate
CID 70260974
4-(cyclohexanecarbonyl)-2-phenyl-4H-1,3-oxazol-5-one
CID 90917262
(2S)-2-amino-3-cyclohexyl-1-phenylpropan-1-one
CID 101260297
2-(cyclohexylmethyl)-3-phenylprop-2-enoic acid
CID 68815602
ethyl 2,4-diphenyl-4,5-dihydro-1,3-oxazole-5-carboxylate
CID 23561154
2-cyclopentyl-1-(4-phenylphenyl)ethanone
CID 23550345
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-cyclopentylacetate
CID 78760189
(4-methoxyphenyl)methyl (4S,5S)-2,4-diphenyl-4,5-dihydro-1,3-oxazole-5-carboxylate
CID 12044132
benzoic acid;methoxymethylcyclohexane
CID 175415905
cyclohexanecarboxylic acid;4-phenylbenzaldehyde
CID 160797265

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(cyclohexylmethyl)-2-phenyl-4,5-dihydro-1,3-oxazole-5-carboxylic acid?
The IUPAC name of (4S)-4-(cyclohexylmethyl)-2-phenyl-4,5-dihydro-1,3-oxazole-5-carboxylic acid (CID 70256728) is (4S)-4-(cyclohexylmethyl)-2-phenyl-4,5-dihydro-1,3-oxazole-5-carboxylic acid.
What is the SMILES notation for (4S)-4-(cyclohexylmethyl)-2-phenyl-4,5-dihydro-1,3-oxazole-5-carboxylic acid?
The canonical SMILES for (4S)-4-(cyclohexylmethyl)-2-phenyl-4,5-dihydro-1,3-oxazole-5-carboxylic acid is O=C(O)C1OC(c2ccccc2)=N[C@H]1CC1CCCCC1.
What is the InChIKey of (4S)-4-(cyclohexylmethyl)-2-phenyl-4,5-dihydro-1,3-oxazole-5-carboxylic acid?
The InChIKey is CHZDSELZZCRDKB-MLCCFXAWSA-N. The full InChI is InChI=1S/C17H21NO3/c19-17(20)15-14(11-12-7-3-1-4-8-12)18-16(21-15)13-9-5-2-6-10-13/h2,5-6,9-10,12,14-15H,1,3-4,7-8,11H2,(H,19,20)/t14-,15?/m0/s1.
What are the key properties of (4S)-4-(cyclohexylmethyl)-2-phenyl-4,5-dihydro-1,3-oxazole-5-carboxylic acid?
(4S)-4-(cyclohexylmethyl)-2-phenyl-4,5-dihydro-1,3-oxazole-5-carboxylic acid has a molecular weight of 287.36 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(cyclohexylmethyl)-2-phenyl-4,5-dihydro-1,3-oxazole-5-carboxylic acid is sourced from PubChem (CID 70256728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).