tert-butyl N-[(1R)-3-oxo-1-(4-phenylmethoxyphenyl)propyl]carbamate

C21H25NO4 — CID 125411765

IUPACtert-butyl N-[(1R)-3-oxo-1-(4-phenylmethoxyphenyl)propyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CC=O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C21H25NO4/c1-21(2,3)26-20(24)22-19(13-14-23)17-9-11-18(12-10-17)25-15-16-7-5-4-6-8-16/h4-12,14,19H,13,15H2,1-3H3,(H,22,24)/t19-/m1/s1
InChIKeyCIYSXAMDUAWENL-LJQANCHMSA-N
MW355.43 g/mol
LogP4.42
Rot. Bonds7

About tert-butyl N-[(1R)-3-oxo-1-(4-phenylmethoxyphenyl)propyl]carbamate

tert-butyl N-[(1R)-3-oxo-1-(4-phenylmethoxyphenyl)propyl]carbamate (PubChem CID 125411765) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is tert-butyl N-[(1R)-3-oxo-1-(4-phenylmethoxyphenyl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-3-oxo-1-(4-phenylmethoxyphenyl)propyl]carbamate
PubChem CID125411765
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Nametert-butyl N-[(1R)-3-oxo-1-(4-phenylmethoxyphenyl)propyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CC=O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C21H25NO4/c1-21(2,3)26-20(24)22-19(13-14-23)17-9-11-18(12-10-17)25-15-16-7-5-4-6-8-16/h4-12,14,19H,13,15H2,1-3H3,(H,22,24)/t19-/m1/s1
InChIKeyCIYSXAMDUAWENL-LJQANCHMSA-N
XLogP4.42
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 2756774
benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate
CID 23572757
tert-butyl N-[(2R)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 51356831
tert-butyl N-[1-(4-fluorophenyl)-3-oxopropyl]carbamate
CID 87517923
3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylmethoxyphenyl)propanoic acid
CID 175994952
tert-butyl N-[(2R)-1-(4-phenylmethoxyphenyl)but-3-en-2-yl]carbamate
CID 51357113
tert-butyl N-[1-bromo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 19261588
tert-butyl N-[(1R)-1-phenyl-2-phenylmethoxyethyl]carbamate
CID 134926215
tert-butyl N-[2-(4-phenylmethoxyanilino)ethyl]carbamate
CID 54527689
methyl (2R)-4-oxo-2-(4-phenylmethoxyphenyl)butanoate
CID 86314561
tert-butyl N-[(2S,3S)-3-hydroxy-4-[[(3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate
CID 57067699
tert-butyl N-[(E,2S)-5-hydroxy-4-methyl-1-(4-phenylmethoxyphenyl)pent-3-en-2-yl]carbamate
CID 54576618

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-3-oxo-1-(4-phenylmethoxyphenyl)propyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-3-oxo-1-(4-phenylmethoxyphenyl)propyl]carbamate (CID 125411765) is tert-butyl N-[(1R)-3-oxo-1-(4-phenylmethoxyphenyl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-3-oxo-1-(4-phenylmethoxyphenyl)propyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-3-oxo-1-(4-phenylmethoxyphenyl)propyl]carbamate is CC(C)(C)OC(=O)N[C@H](CC=O)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of tert-butyl N-[(1R)-3-oxo-1-(4-phenylmethoxyphenyl)propyl]carbamate?
The InChIKey is CIYSXAMDUAWENL-LJQANCHMSA-N. The full InChI is InChI=1S/C21H25NO4/c1-21(2,3)26-20(24)22-19(13-14-23)17-9-11-18(12-10-17)25-15-16-7-5-4-6-8-16/h4-12,14,19H,13,15H2,1-3H3,(H,22,24)/t19-/m1/s1.
What are the key properties of tert-butyl N-[(1R)-3-oxo-1-(4-phenylmethoxyphenyl)propyl]carbamate?
tert-butyl N-[(1R)-3-oxo-1-(4-phenylmethoxyphenyl)propyl]carbamate has a molecular weight of 355.43 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-3-oxo-1-(4-phenylmethoxyphenyl)propyl]carbamate is sourced from PubChem (CID 125411765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).