N-[(1S,2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]formamide

C18H18N2O3 — CID 173198520

IUPACN-[(1S,2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]formamide
SMILESO=CN[C@@H](CCc1ccccc1)[C@H](O)c1nc2ccccc2o1
InChIInChI=1S/C18H18N2O3/c21-12-19-15(11-10-13-6-2-1-3-7-13)17(22)18-20-14-8-4-5-9-16(14)23-18/h1-9,12,15,17,22H,10-11H2,(H,19,21)/t15-,17-/m0/s1
InChIKeyNTWJAUMAKNKHMX-RDJZCZTQSA-N
MW310.35 g/mol
LogP2.61
Rot. Bonds7

About N-[(1S,2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]formamide

N-[(1S,2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]formamide (PubChem CID 173198520) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is N-[(1S,2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]formamide.

Molecular Properties

Compound NameN-[(1S,2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]formamide
PubChem CID173198520
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC NameN-[(1S,2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]formamide
SMILESO=CN[C@@H](CCc1ccccc1)[C@H](O)c1nc2ccccc2o1
InChIInChI=1S/C18H18N2O3/c21-12-19-15(11-10-13-6-2-1-3-7-13)17(22)18-20-14-8-4-5-9-16(14)23-18/h1-9,12,15,17,22H,10-11H2,(H,19,21)/t15-,17-/m0/s1
InChIKeyNTWJAUMAKNKHMX-RDJZCZTQSA-N
XLogP2.61
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-(1,3-benzoxazol-2-yl)-1-hydroxybutan-2-yl]carbamic acid
CID 22054113
N-[1-(1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]-N'-benzyl-2-(cyclohexylmethyl)propanediamide
CID 69473165
(2R)-2-amino-N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]-3-[(2-isocyanophenyl)methylsulfanyl]propanamide
CID 59070043
benzyl N-[(2R)-1-(5-tert-butyl-1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]carbamate
CID 22961342
3-amino-4-(1,3-benzoxazol-2-yl)-4-hydroxybutanoic acid
CID 66853727
(2S)-2-amino-1-(1,3-benzoxazol-2-yl)pentan-1-ol
CID 59918149
(2S)-2-amino-1-(1,3-benzoxazol-2-yl)butan-1-ol
CID 11665617
N-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-fluoro-4-phenylbutanamide
CID 142191483
benzyl N-[(2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxy-3-(4-isocyanophenyl)propan-2-yl]carbamate
CID 59013250
tert-butyl N-[(1S,2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxybutan-2-yl]carbamate
CID 129383705
benzyl N-[1-[(1-benzo[f][1,3]benzoxazol-2-yl-1-hydroxy-4-phenylbutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18517739
N-[(2R)-4-phenylbutan-2-yl]-2-propan-2-yl-1,3-benzoxazole-6-carboxamide
CID 95074884

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]formamide?
The IUPAC name of N-[(1S,2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]formamide (CID 173198520) is N-[(1S,2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]formamide.
What is the SMILES notation for N-[(1S,2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]formamide?
The canonical SMILES for N-[(1S,2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]formamide is O=CN[C@@H](CCc1ccccc1)[C@H](O)c1nc2ccccc2o1.
What is the InChIKey of N-[(1S,2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]formamide?
The InChIKey is NTWJAUMAKNKHMX-RDJZCZTQSA-N. The full InChI is InChI=1S/C18H18N2O3/c21-12-19-15(11-10-13-6-2-1-3-7-13)17(22)18-20-14-8-4-5-9-16(14)23-18/h1-9,12,15,17,22H,10-11H2,(H,19,21)/t15-,17-/m0/s1.
What are the key properties of N-[(1S,2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]formamide?
N-[(1S,2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]formamide has a molecular weight of 310.35 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxy-4-phenylbutan-2-yl]formamide is sourced from PubChem (CID 173198520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).