methyl (4R)-2-phenyl-4-prop-2-ynyl-5H-1,3-oxazole-4-carboxylate

C14H13NO3 — CID 11470557

IUPACmethyl (4R)-2-phenyl-4-prop-2-ynyl-5H-1,3-oxazole-4-carboxylate
SMILESC#CC[C@]1(C(=O)OC)COC(c2ccccc2)=N1
InChIInChI=1S/C14H13NO3/c1-3-9-14(13(16)17-2)10-18-12(15-14)11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3/t14-/m1/s1
InChIKeyMBGJKPNESMTMFW-CQSZACIVSA-N
MW243.26 g/mol
LogP1.40
Rot. Bonds3

About methyl (4R)-2-phenyl-4-prop-2-ynyl-5H-1,3-oxazole-4-carboxylate

methyl (4R)-2-phenyl-4-prop-2-ynyl-5H-1,3-oxazole-4-carboxylate (PubChem CID 11470557) has the molecular formula C14H13NO3 and a molecular weight of 243.26 g/mol. Its IUPAC name is methyl (4R)-2-phenyl-4-prop-2-ynyl-5H-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-2-phenyl-4-prop-2-ynyl-5H-1,3-oxazole-4-carboxylate
PubChem CID11470557
Molecular FormulaC14H13NO3
Molecular Weight243.26 g/mol
Exact Mass243.09
IUPAC Namemethyl (4R)-2-phenyl-4-prop-2-ynyl-5H-1,3-oxazole-4-carboxylate
SMILESC#CC[C@]1(C(=O)OC)COC(c2ccccc2)=N1
InChIInChI=1S/C14H13NO3/c1-3-9-14(13(16)17-2)10-18-12(15-14)11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3/t14-/m1/s1
InChIKeyMBGJKPNESMTMFW-CQSZACIVSA-N
XLogP1.40
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (4R)-4-benzyl-2-phenyl-5H-1,3-oxazole-4-carboxylate
CID 11150585
methyl (4S)-4-[(4-fluorophenyl)methyl]-2-phenyl-5H-1,3-oxazole-4-carboxylate
CID 11313008
methyl (4R)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxylate
CID 24868566
benzyl (4S)-4-benzyl-2-phenyl-5H-1,3-oxazole-4-carboxylate
CID 132551094
tert-butyl (4S)-4-benzyl-2-(4-methoxyphenyl)-5H-1,3-oxazole-4-carboxylate
CID 132551102
tert-butyl (4R)-4-benzyl-2-(4-fluorophenyl)-5H-1,3-oxazole-4-carboxylate
CID 135054964
ethyl 3-[(4S)-4-(hydroxymethyl)-2-phenyl-5H-1,3-oxazol-4-yl]propanoate
CID 102181640
methyl 4-ethyl-2,5-diphenyl-5H-1,3-oxazole-4-carboxylate
CID 571094
methyl (4S,5S)-4-(hydroxymethyl)-2-phenyl-5-propan-2-yl-5H-1,3-oxazole-4-carboxylate
CID 11832702
(4S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-N'-propyl-5H-1,3-oxazole-4-carbohydrazide
CID 23947069
2-[4-[3-[4-(4,4-diethyl-5H-1,3-oxazol-2-yl)phenyl]-5-(4-phenylphenyl)phenyl]phenyl]-4,4-diethyl-5H-1,3-oxazole
CID 135250642
methyl 4-(1-hydroxyethyl)-5-methyl-2-phenyl-5H-1,3-oxazole-4-carboxylate
CID 570115

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-2-phenyl-4-prop-2-ynyl-5H-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl (4R)-2-phenyl-4-prop-2-ynyl-5H-1,3-oxazole-4-carboxylate (CID 11470557) is methyl (4R)-2-phenyl-4-prop-2-ynyl-5H-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl (4R)-2-phenyl-4-prop-2-ynyl-5H-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl (4R)-2-phenyl-4-prop-2-ynyl-5H-1,3-oxazole-4-carboxylate is C#CC[C@]1(C(=O)OC)COC(c2ccccc2)=N1.
What is the InChIKey of methyl (4R)-2-phenyl-4-prop-2-ynyl-5H-1,3-oxazole-4-carboxylate?
The InChIKey is MBGJKPNESMTMFW-CQSZACIVSA-N. The full InChI is InChI=1S/C14H13NO3/c1-3-9-14(13(16)17-2)10-18-12(15-14)11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3/t14-/m1/s1.
What are the key properties of methyl (4R)-2-phenyl-4-prop-2-ynyl-5H-1,3-oxazole-4-carboxylate?
methyl (4R)-2-phenyl-4-prop-2-ynyl-5H-1,3-oxazole-4-carboxylate has a molecular weight of 243.26 g/mol, XLogP of 1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-2-phenyl-4-prop-2-ynyl-5H-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 11470557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).