methyl (4S,5R)-2-phenyl-5-propan-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylate

C14H17NO3 — CID 25229394

IUPACmethyl (4S,5R)-2-phenyl-5-propan-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCOC(=O)[C@H]1N=C(c2ccccc2)O[C@@H]1C(C)C
InChIInChI=1S/C14H17NO3/c1-9(2)12-11(14(16)17-3)15-13(18-12)10-7-5-4-6-8-10/h4-9,11-12H,1-3H3/t11-,12+/m0/s1
InChIKeySKRGJZBFGBDUDP-NWDGAFQWSA-N
MW247.29 g/mol
LogP2.03
Rot. Bonds3

About methyl (4S,5R)-2-phenyl-5-propan-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylate

methyl (4S,5R)-2-phenyl-5-propan-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylate (PubChem CID 25229394) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is methyl (4S,5R)-2-phenyl-5-propan-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5R)-2-phenyl-5-propan-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylate
PubChem CID25229394
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Namemethyl (4S,5R)-2-phenyl-5-propan-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCOC(=O)[C@H]1N=C(c2ccccc2)O[C@@H]1C(C)C
InChIInChI=1S/C14H17NO3/c1-9(2)12-11(14(16)17-3)15-13(18-12)10-7-5-4-6-8-10/h4-9,11-12H,1-3H3/t11-,12+/m0/s1
InChIKeySKRGJZBFGBDUDP-NWDGAFQWSA-N
XLogP2.03
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (4S,5R)-2-phenyl-5-propan-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl (4S,5R)-2-phenyl-5-propan-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylate (CID 25229394) is methyl (4S,5R)-2-phenyl-5-propan-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl (4S,5R)-2-phenyl-5-propan-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl (4S,5R)-2-phenyl-5-propan-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylate is COC(=O)[C@H]1N=C(c2ccccc2)O[C@@H]1C(C)C.
What is the InChIKey of methyl (4S,5R)-2-phenyl-5-propan-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylate?
The InChIKey is SKRGJZBFGBDUDP-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H17NO3/c1-9(2)12-11(14(16)17-3)15-13(18-12)10-7-5-4-6-8-10/h4-9,11-12H,1-3H3/t11-,12+/m0/s1.
What are the key properties of methyl (4S,5R)-2-phenyl-5-propan-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylate?
methyl (4S,5R)-2-phenyl-5-propan-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylate has a molecular weight of 247.29 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5R)-2-phenyl-5-propan-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 25229394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).