benzyl (4S)-2-(3-chlorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate

C17H14ClNO3 — CID 46201175

IUPACbenzyl (4S)-2-(3-chlorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1COC(c2cccc(Cl)c2)=N1
InChIInChI=1S/C17H14ClNO3/c18-14-8-4-7-13(9-14)16-19-15(11-21-16)17(20)22-10-12-5-2-1-3-6-12/h1-9,15H,10-11H2/t15-/m0/s1
InChIKeyRENLJNSMABKOCG-HNNXBMFYSA-N
MW315.76 g/mol
LogP3.23
Rot. Bonds4

About benzyl (4S)-2-(3-chlorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate

benzyl (4S)-2-(3-chlorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate (PubChem CID 46201175) has the molecular formula C17H14ClNO3 and a molecular weight of 315.76 g/mol. Its IUPAC name is benzyl (4S)-2-(3-chlorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namebenzyl (4S)-2-(3-chlorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
PubChem CID46201175
Molecular FormulaC17H14ClNO3
Molecular Weight315.76 g/mol
Exact Mass315.07
IUPAC Namebenzyl (4S)-2-(3-chlorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1COC(c2cccc(Cl)c2)=N1
InChIInChI=1S/C17H14ClNO3/c18-14-8-4-7-13(9-14)16-19-15(11-21-16)17(20)22-10-12-5-2-1-3-6-12/h1-9,15H,10-11H2/t15-/m0/s1
InChIKeyRENLJNSMABKOCG-HNNXBMFYSA-N
XLogP3.23
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (4S)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 46201142
benzyl (4S)-2-(3-fluoro-4-phenylmethoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 46201338
benzyl 2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate;methane
CID 157346143
(3-chlorophenyl)methyl 4-aminooxolane-3-carboxylate
CID 66238721
benzyl 2-[3,5-dichloro-2-(3-chlorophenyl)-6-oxopyrazin-1-yl]acetate
CID 11015392
benzyl 2-oxooxetane-3-carboxylate
CID 102128365
methyl (4R)-2-(4-fluoro-3-propylphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 11140021
[4-[(4S)-4-phenyl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]methyl prop-2-enoate
CID 102392386
bis[(3-chlorophenyl)methyl] carbonate
CID 44719399
benzyl 2-[4-(3-chlorophenyl)phenyl]butanoate;hydrochloride
CID 141436157
(3-chlorophenyl)methyl 4-(methylamino)oxolane-3-carboxylate
CID 66267072
methyl 2-(2-chloro-6-methyl-4-pyridinyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 88958837

Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-2-(3-chlorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The IUPAC name of benzyl (4S)-2-(3-chlorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate (CID 46201175) is benzyl (4S)-2-(3-chlorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate.
What is the SMILES notation for benzyl (4S)-2-(3-chlorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The canonical SMILES for benzyl (4S)-2-(3-chlorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate is O=C(OCc1ccccc1)[C@@H]1COC(c2cccc(Cl)c2)=N1.
What is the InChIKey of benzyl (4S)-2-(3-chlorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
The InChIKey is RENLJNSMABKOCG-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H14ClNO3/c18-14-8-4-7-13(9-14)16-19-15(11-21-16)17(20)22-10-12-5-2-1-3-6-12/h1-9,15H,10-11H2/t15-/m0/s1.
What are the key properties of benzyl (4S)-2-(3-chlorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate?
benzyl (4S)-2-(3-chlorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate has a molecular weight of 315.76 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S)-2-(3-chlorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 46201175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).