N-[(1S,2R)-1-hydroxy-1-(2-methylphenyl)pentan-2-yl]-2-oxo-3H-1,3-benzoxazole-5-carboxamide

C20H22N2O4 — CID 155883046

IUPACN-[(1S,2R)-1-hydroxy-1-(2-methylphenyl)pentan-2-yl]-2-oxo-3H-1,3-benzoxazole-5-carboxamide
SMILESCCC[C@@H](NC(=O)c1ccc2oc(=O)[nH]c2c1)[C@@H](O)c1ccccc1C
InChIInChI=1S/C20H22N2O4/c1-3-6-15(18(23)14-8-5-4-7-12(14)2)21-19(24)13-9-10-17-16(11-13)22-20(25)26-17/h4-5,7-11,15,18,23H,3,6H2,1-2H3,(H,21,24)(H,22,25)/t15-,18+/m1/s1
InChIKeySNFRXTGIONJORR-QAPCUYQASA-N
MW354.41 g/mol
LogP3.06
Rot. Bonds6

About N-[(1S,2R)-1-hydroxy-1-(2-methylphenyl)pentan-2-yl]-2-oxo-3H-1,3-benzoxazole-5-carboxamide

N-[(1S,2R)-1-hydroxy-1-(2-methylphenyl)pentan-2-yl]-2-oxo-3H-1,3-benzoxazole-5-carboxamide (PubChem CID 155883046) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is N-[(1S,2R)-1-hydroxy-1-(2-methylphenyl)pentan-2-yl]-2-oxo-3H-1,3-benzoxazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S,2R)-1-hydroxy-1-(2-methylphenyl)pentan-2-yl]-2-oxo-3H-1,3-benzoxazole-5-carboxamide
PubChem CID155883046
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC NameN-[(1S,2R)-1-hydroxy-1-(2-methylphenyl)pentan-2-yl]-2-oxo-3H-1,3-benzoxazole-5-carboxamide
SMILESCCC[C@@H](NC(=O)c1ccc2oc(=O)[nH]c2c1)[C@@H](O)c1ccccc1C
InChIInChI=1S/C20H22N2O4/c1-3-6-15(18(23)14-8-5-4-7-12(14)2)21-19(24)13-9-10-17-16(11-13)22-20(25)26-17/h4-5,7-11,15,18,23H,3,6H2,1-2H3,(H,21,24)(H,22,25)/t15-,18+/m1/s1
InChIKeySNFRXTGIONJORR-QAPCUYQASA-N
XLogP3.06
TPSA95.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-1-hydroxy-1-(2-methylphenyl)pentan-2-yl]-2-oxo-3H-1,3-benzoxazole-5-carboxamide?
The IUPAC name of N-[(1S,2R)-1-hydroxy-1-(2-methylphenyl)pentan-2-yl]-2-oxo-3H-1,3-benzoxazole-5-carboxamide (CID 155883046) is N-[(1S,2R)-1-hydroxy-1-(2-methylphenyl)pentan-2-yl]-2-oxo-3H-1,3-benzoxazole-5-carboxamide.
What is the SMILES notation for N-[(1S,2R)-1-hydroxy-1-(2-methylphenyl)pentan-2-yl]-2-oxo-3H-1,3-benzoxazole-5-carboxamide?
The canonical SMILES for N-[(1S,2R)-1-hydroxy-1-(2-methylphenyl)pentan-2-yl]-2-oxo-3H-1,3-benzoxazole-5-carboxamide is CCC[C@@H](NC(=O)c1ccc2oc(=O)[nH]c2c1)[C@@H](O)c1ccccc1C.
What is the InChIKey of N-[(1S,2R)-1-hydroxy-1-(2-methylphenyl)pentan-2-yl]-2-oxo-3H-1,3-benzoxazole-5-carboxamide?
The InChIKey is SNFRXTGIONJORR-QAPCUYQASA-N. The full InChI is InChI=1S/C20H22N2O4/c1-3-6-15(18(23)14-8-5-4-7-12(14)2)21-19(24)13-9-10-17-16(11-13)22-20(25)26-17/h4-5,7-11,15,18,23H,3,6H2,1-2H3,(H,21,24)(H,22,25)/t15-,18+/m1/s1.
What are the key properties of N-[(1S,2R)-1-hydroxy-1-(2-methylphenyl)pentan-2-yl]-2-oxo-3H-1,3-benzoxazole-5-carboxamide?
N-[(1S,2R)-1-hydroxy-1-(2-methylphenyl)pentan-2-yl]-2-oxo-3H-1,3-benzoxazole-5-carboxamide has a molecular weight of 354.41 g/mol, XLogP of 3.06, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-1-hydroxy-1-(2-methylphenyl)pentan-2-yl]-2-oxo-3H-1,3-benzoxazole-5-carboxamide is sourced from PubChem (CID 155883046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).