tert-butyl (4R,5S)-4-heptyl-2-phenyl-4,5-dihydro-1,3-oxazole-5-carboxylate

C21H31NO3 — CID 640334

IUPACtert-butyl (4R,5S)-4-heptyl-2-phenyl-4,5-dihydro-1,3-oxazole-5-carboxylate
SMILESCCCCCCC[C@H]1N=C(c2ccccc2)O[C@@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C21H31NO3/c1-5-6-7-8-12-15-17-18(20(23)25-21(2,3)4)24-19(22-17)16-13-10-9-11-14-16/h9-11,13-14,17-18H,5-8,12,15H2,1-4H3/t17-,18+/m1/s1
InChIKeyCIHPMJBIAUWGPB-MSOLQXFVSA-N
MW345.48 g/mol
LogP4.90
Rot. Bonds8

About tert-butyl (4R,5S)-4-heptyl-2-phenyl-4,5-dihydro-1,3-oxazole-5-carboxylate

tert-butyl (4R,5S)-4-heptyl-2-phenyl-4,5-dihydro-1,3-oxazole-5-carboxylate (PubChem CID 640334) has the molecular formula C21H31NO3 and a molecular weight of 345.48 g/mol. Its IUPAC name is tert-butyl (4R,5S)-4-heptyl-2-phenyl-4,5-dihydro-1,3-oxazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R,5S)-4-heptyl-2-phenyl-4,5-dihydro-1,3-oxazole-5-carboxylate
PubChem CID640334
Molecular FormulaC21H31NO3
Molecular Weight345.48 g/mol
Exact Mass345.23
IUPAC Nametert-butyl (4R,5S)-4-heptyl-2-phenyl-4,5-dihydro-1,3-oxazole-5-carboxylate
SMILESCCCCCCC[C@H]1N=C(c2ccccc2)O[C@@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C21H31NO3/c1-5-6-7-8-12-15-17-18(20(23)25-21(2,3)4)24-19(22-17)16-13-10-9-11-14-16/h9-11,13-14,17-18H,5-8,12,15H2,1-4H3/t17-,18+/m1/s1
InChIKeyCIHPMJBIAUWGPB-MSOLQXFVSA-N
XLogP4.90
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.48
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (4S,5R)-2-phenyl-5-propan-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 25229394
(4s,5s)-2-Phenyl-4-(methoxycarbonyl)-5-isopropyloxazoline
CID 398460
methyl (4R,5S)-2-phenyl-5-propan-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 11032196
(4S,5R)-5-(1-ethoxyethoxy)-2,4-diphenyl-4,5-dihydro-1,3-oxazin-6-one
CID 11035176
methyl (4R,5R)-2,4-diphenyl-4,5-dihydrooxazole-5-carboxylate
CID 53739358
Ethyl 2,5-diphenyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 314752
2,5-Diphenyl-4,5-dihydrooxazole-4-carboxylic acid, methyl ester
CID 570983
4-(cyclohexylmethyl)-2-phenyl-4H-1,3-oxazol-5-one
CID 11097222
2-Phenyl-4-hexanoyl-5-oxazolinone
CID 14787207
(2-Phenyl-4,5-dihydro-1,3-oxazol-5-yl)methyl acetate
CID 24976673
[(1S)-2-methyl-1-[(5R)-4-oxo-2-phenyl-5-prop-2-enyl-1,3-oxazol-5-yl]propyl] acetate
CID 46221328
[2-[[Methoxy(phenyl)methylidene]amino]-2-oxo-1-phenylethyl] acetate
CID 86039750

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,5S)-4-heptyl-2-phenyl-4,5-dihydro-1,3-oxazole-5-carboxylate?
The IUPAC name of tert-butyl (4R,5S)-4-heptyl-2-phenyl-4,5-dihydro-1,3-oxazole-5-carboxylate (CID 640334) is tert-butyl (4R,5S)-4-heptyl-2-phenyl-4,5-dihydro-1,3-oxazole-5-carboxylate.
What is the SMILES notation for tert-butyl (4R,5S)-4-heptyl-2-phenyl-4,5-dihydro-1,3-oxazole-5-carboxylate?
The canonical SMILES for tert-butyl (4R,5S)-4-heptyl-2-phenyl-4,5-dihydro-1,3-oxazole-5-carboxylate is CCCCCCC[C@H]1N=C(c2ccccc2)O[C@@H]1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4R,5S)-4-heptyl-2-phenyl-4,5-dihydro-1,3-oxazole-5-carboxylate?
The InChIKey is CIHPMJBIAUWGPB-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H31NO3/c1-5-6-7-8-12-15-17-18(20(23)25-21(2,3)4)24-19(22-17)16-13-10-9-11-14-16/h9-11,13-14,17-18H,5-8,12,15H2,1-4H3/t17-,18+/m1/s1.
What are the key properties of tert-butyl (4R,5S)-4-heptyl-2-phenyl-4,5-dihydro-1,3-oxazole-5-carboxylate?
tert-butyl (4R,5S)-4-heptyl-2-phenyl-4,5-dihydro-1,3-oxazole-5-carboxylate has a molecular weight of 345.48 g/mol, XLogP of 4.90, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R,5S)-4-heptyl-2-phenyl-4,5-dihydro-1,3-oxazole-5-carboxylate is sourced from PubChem (CID 640334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).