tert-butyl N-[(1S)-3-oxo-1-phenylbutyl]-N-phenylmethoxycarbamate

C22H27NO4 — CID 102479343

IUPACtert-butyl N-[(1S)-3-oxo-1-phenylbutyl]-N-phenylmethoxycarbamate
SMILESCC(=O)C[C@@H](c1ccccc1)N(OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H27NO4/c1-17(24)15-20(19-13-9-6-10-14-19)23(21(25)27-22(2,3)4)26-16-18-11-7-5-8-12-18/h5-14,20H,15-16H2,1-4H3/t20-/m0/s1
InChIKeyUAJVWQJNBMYIEW-FQEVSTJZSA-N
MW369.46 g/mol
LogP5.08
Rot. Bonds7

About tert-butyl N-[(1S)-3-oxo-1-phenylbutyl]-N-phenylmethoxycarbamate

tert-butyl N-[(1S)-3-oxo-1-phenylbutyl]-N-phenylmethoxycarbamate (PubChem CID 102479343) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is tert-butyl N-[(1S)-3-oxo-1-phenylbutyl]-N-phenylmethoxycarbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-3-oxo-1-phenylbutyl]-N-phenylmethoxycarbamate
PubChem CID102479343
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Nametert-butyl N-[(1S)-3-oxo-1-phenylbutyl]-N-phenylmethoxycarbamate
SMILESCC(=O)C[C@@H](c1ccccc1)N(OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H27NO4/c1-17(24)15-20(19-13-9-6-10-14-19)23(21(25)27-22(2,3)4)26-16-18-11-7-5-8-12-18/h5-14,20H,15-16H2,1-4H3/t20-/m0/s1
InChIKeyUAJVWQJNBMYIEW-FQEVSTJZSA-N
XLogP5.08
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.46
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(1S)-1-(4-methylphenyl)-3-oxobutyl]-N-phenylmethoxycarbamate
CID 102479340
tert-butyl N-[(2S)-1-hydroxybut-3-en-2-yl]-N-phenylmethoxycarbamate
CID 101489107
benzyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 122715456
tert-butyl N-[(E,1R)-1,4-diphenylpent-3-enyl]-N-methylcarbamate
CID 144980444
2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylmethoxybutanoic acid
CID 4623807
tert-butyl N-[(2R)-1-hydroxy-3-phenylmethoxypropan-2-yl]-N-methylcarbamate
CID 69221436
4-(1-benzothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxyamino]-4-oxobutanoic acid
CID 175353502
(1-oxo-1-phenylmethoxypropan-2-yl) (2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 122703485
tert-butyl N,N-bis(3-oxo-1-phenylpropyl)carbamate
CID 87661307
2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-phenylmethoxybutanoic acid
CID 11101928
tert-butyl N-(2-hydroxy-1-phenylethyl)-N-[3-oxo-3-(phenylmethoxyamino)propyl]carbamate
CID 91099931
2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-diphenylpropanoic acid
CID 18352705

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-3-oxo-1-phenylbutyl]-N-phenylmethoxycarbamate?
The IUPAC name of tert-butyl N-[(1S)-3-oxo-1-phenylbutyl]-N-phenylmethoxycarbamate (CID 102479343) is tert-butyl N-[(1S)-3-oxo-1-phenylbutyl]-N-phenylmethoxycarbamate.
What is the SMILES notation for tert-butyl N-[(1S)-3-oxo-1-phenylbutyl]-N-phenylmethoxycarbamate?
The canonical SMILES for tert-butyl N-[(1S)-3-oxo-1-phenylbutyl]-N-phenylmethoxycarbamate is CC(=O)C[C@@H](c1ccccc1)N(OCc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(1S)-3-oxo-1-phenylbutyl]-N-phenylmethoxycarbamate?
The InChIKey is UAJVWQJNBMYIEW-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H27NO4/c1-17(24)15-20(19-13-9-6-10-14-19)23(21(25)27-22(2,3)4)26-16-18-11-7-5-8-12-18/h5-14,20H,15-16H2,1-4H3/t20-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-3-oxo-1-phenylbutyl]-N-phenylmethoxycarbamate?
tert-butyl N-[(1S)-3-oxo-1-phenylbutyl]-N-phenylmethoxycarbamate has a molecular weight of 369.46 g/mol, XLogP of 5.08, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-3-oxo-1-phenylbutyl]-N-phenylmethoxycarbamate is sourced from PubChem (CID 102479343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).