tert-butyl N-[(3R)-5-oxo-1-phenylhexan-3-yl]-N-phenylmethoxycarbamate

C24H31NO4 — CID 25105585

IUPACtert-butyl N-[(3R)-5-oxo-1-phenylhexan-3-yl]-N-phenylmethoxycarbamate
SMILESCC(=O)C[C@@H](CCc1ccccc1)N(OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C24H31NO4/c1-19(26)17-22(16-15-20-11-7-5-8-12-20)25(23(27)29-24(2,3)4)28-18-21-13-9-6-10-14-21/h5-14,22H,15-18H2,1-4H3/t22-/m1/s1
InChIKeyYNUIZTOSLBKDKJ-JOCHJYFZSA-N
MW397.52 g/mol
LogP5.34
Rot. Bonds9

About tert-butyl N-[(3R)-5-oxo-1-phenylhexan-3-yl]-N-phenylmethoxycarbamate

tert-butyl N-[(3R)-5-oxo-1-phenylhexan-3-yl]-N-phenylmethoxycarbamate (PubChem CID 25105585) has the molecular formula C24H31NO4 and a molecular weight of 397.52 g/mol. Its IUPAC name is tert-butyl N-[(3R)-5-oxo-1-phenylhexan-3-yl]-N-phenylmethoxycarbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-5-oxo-1-phenylhexan-3-yl]-N-phenylmethoxycarbamate
PubChem CID25105585
Molecular FormulaC24H31NO4
Molecular Weight397.52 g/mol
Exact Mass397.23
IUPAC Nametert-butyl N-[(3R)-5-oxo-1-phenylhexan-3-yl]-N-phenylmethoxycarbamate
SMILESCC(=O)C[C@@H](CCc1ccccc1)N(OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C24H31NO4/c1-19(26)17-22(16-15-20-11-7-5-8-12-20)25(23(27)29-24(2,3)4)28-18-21-13-9-6-10-14-21/h5-14,22H,15-18H2,1-4H3/t22-/m1/s1
InChIKeyYNUIZTOSLBKDKJ-JOCHJYFZSA-N
XLogP5.34
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 55.34
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

(1-Benzyl-2,3-dioxo-butyl)-carbamic acid benzyl ester
CID 14393167
benzyl N-[(E,1S,6S)-1-(3-amino-3-oxo-propyl)-6-(methoxyamino)-4,5-dioxo-7-phenyl-hept-2-enyl]carbamate
CID 6479863
tert-butyl N-phenylmethoxy-N-[(2S)-1,1,1-trifluoro-4-oxo-4-phenylbutan-2-yl]carbamate
CID 156693816
Benzyl 3-benzyl-4-oxopiperidine-1-carboxylate
CID 44366601
tert-butyl N-[(1S)-1-(4-fluorophenyl)-3-oxobutyl]-N-phenylmethoxycarbamate
CID 102479344
benzyl (R)-2-(2-oxopropyl)piperidine-1-carboxylate
CID 10858717
benzyl (2R)-5,5-dimethyl-2-(2-oxopropyl)piperidine-1-carboxylate
CID 134945068
benzyl N-(3-oxo-1-phenylpentan-2-yl)carbamate
CID 9839725
benzyl N-[(2S)-3-oxo-1-phenylpentan-2-yl]carbamate
CID 11034286
Ethyl 4-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxyamino]butanoate
CID 14227179
tert-butyl N-decyl-N-phenylmethoxycarbamate
CID 14227180
t-Butyl 5-(1-benzyloxy-2-oxo-4-azetidinyl)-3-oxopentanoate
CID 15748060

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-5-oxo-1-phenylhexan-3-yl]-N-phenylmethoxycarbamate?
The IUPAC name of tert-butyl N-[(3R)-5-oxo-1-phenylhexan-3-yl]-N-phenylmethoxycarbamate (CID 25105585) is tert-butyl N-[(3R)-5-oxo-1-phenylhexan-3-yl]-N-phenylmethoxycarbamate.
What is the SMILES notation for tert-butyl N-[(3R)-5-oxo-1-phenylhexan-3-yl]-N-phenylmethoxycarbamate?
The canonical SMILES for tert-butyl N-[(3R)-5-oxo-1-phenylhexan-3-yl]-N-phenylmethoxycarbamate is CC(=O)C[C@@H](CCc1ccccc1)N(OCc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3R)-5-oxo-1-phenylhexan-3-yl]-N-phenylmethoxycarbamate?
The InChIKey is YNUIZTOSLBKDKJ-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H31NO4/c1-19(26)17-22(16-15-20-11-7-5-8-12-20)25(23(27)29-24(2,3)4)28-18-21-13-9-6-10-14-21/h5-14,22H,15-18H2,1-4H3/t22-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-5-oxo-1-phenylhexan-3-yl]-N-phenylmethoxycarbamate?
tert-butyl N-[(3R)-5-oxo-1-phenylhexan-3-yl]-N-phenylmethoxycarbamate has a molecular weight of 397.52 g/mol, XLogP of 5.34, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-5-oxo-1-phenylhexan-3-yl]-N-phenylmethoxycarbamate is sourced from PubChem (CID 25105585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).