tert-butyl N-[(4R)-2-oxononan-4-yl]-N-phenylmethoxycarbamate

C21H33NO4 — CID 102479335

IUPACtert-butyl N-[(4R)-2-oxononan-4-yl]-N-phenylmethoxycarbamate
SMILESCCCCC[C@H](CC(C)=O)N(OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H33NO4/c1-6-7-9-14-19(15-17(2)23)22(20(24)26-21(3,4)5)25-16-18-12-10-8-11-13-18/h8,10-13,19H,6-7,9,14-16H2,1-5H3/t19-/m1/s1
InChIKeyTWJMKSPICAPILA-LJQANCHMSA-N
MW363.50 g/mol
LogP5.28
Rot. Bonds10

About tert-butyl N-[(4R)-2-oxononan-4-yl]-N-phenylmethoxycarbamate

tert-butyl N-[(4R)-2-oxononan-4-yl]-N-phenylmethoxycarbamate (PubChem CID 102479335) has the molecular formula C21H33NO4 and a molecular weight of 363.50 g/mol. Its IUPAC name is tert-butyl N-[(4R)-2-oxononan-4-yl]-N-phenylmethoxycarbamate.

Molecular Properties

Compound Nametert-butyl N-[(4R)-2-oxononan-4-yl]-N-phenylmethoxycarbamate
PubChem CID102479335
Molecular FormulaC21H33NO4
Molecular Weight363.50 g/mol
Exact Mass363.24
IUPAC Nametert-butyl N-[(4R)-2-oxononan-4-yl]-N-phenylmethoxycarbamate
SMILESCCCCC[C@H](CC(C)=O)N(OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H33NO4/c1-6-7-9-14-19(15-17(2)23)22(20(24)26-21(3,4)5)25-16-18-12-10-8-11-13-18/h8,10-13,19H,6-7,9,14-16H2,1-5H3/t19-/m1/s1
InChIKeyTWJMKSPICAPILA-LJQANCHMSA-N
XLogP5.28
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.50
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Trimethyl-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoyl-phenylmethoxyamino]propyl]azanium iodide
CID 50899372
tert-butyl N-[1-[benzyloxy-[3-(dimethylamino)propyl]carbamoyl]undecyl]carbamate
CID 50899376
Trimethyl-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoyl-phenylmethoxyamino]ethyl]azanium iodide
CID 52942512
3-[Benzyloxy-[2-(tert-butoxycarbonylamino)dodecanoyl]amino]propyl-trimethyl-ammonium
CID 50899373
tert-butyl N-[1-[benzyloxy-[3-(dimethylamino)propyl]carbamoyl]heptyl]carbamate
CID 52944846
Trimethyl-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]hexadecanoyl-phenylmethoxyamino]ethyl]azanium iodide
CID 52945252
Trimethyl-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]icosanoyl-phenylmethoxyamino]ethyl]azanium iodide
CID 52945870
Trimethyl-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl-phenylmethoxyamino]propyl]azanium iodide
CID 52947306
3-[Benzyloxy-[2-(tert-butoxycarbonylamino)octanoyl]amino]propyl-trimethyl-ammonium
CID 52947307
Trimethyl-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoyl-phenylmethoxyamino]ethyl]azanium iodide
CID 52947377
tert-butyl N-phenylmethoxy-N-[(2S)-1,1,1-trifluoro-4-oxo-4-phenylbutan-2-yl]carbamate
CID 156693816
tert-butyl N-[(1S)-1-(4-fluorophenyl)-3-oxobutyl]-N-phenylmethoxycarbamate
CID 102479344

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4R)-2-oxononan-4-yl]-N-phenylmethoxycarbamate?
The IUPAC name of tert-butyl N-[(4R)-2-oxononan-4-yl]-N-phenylmethoxycarbamate (CID 102479335) is tert-butyl N-[(4R)-2-oxononan-4-yl]-N-phenylmethoxycarbamate.
What is the SMILES notation for tert-butyl N-[(4R)-2-oxononan-4-yl]-N-phenylmethoxycarbamate?
The canonical SMILES for tert-butyl N-[(4R)-2-oxononan-4-yl]-N-phenylmethoxycarbamate is CCCCC[C@H](CC(C)=O)N(OCc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(4R)-2-oxononan-4-yl]-N-phenylmethoxycarbamate?
The InChIKey is TWJMKSPICAPILA-LJQANCHMSA-N. The full InChI is InChI=1S/C21H33NO4/c1-6-7-9-14-19(15-17(2)23)22(20(24)26-21(3,4)5)25-16-18-12-10-8-11-13-18/h8,10-13,19H,6-7,9,14-16H2,1-5H3/t19-/m1/s1.
What are the key properties of tert-butyl N-[(4R)-2-oxononan-4-yl]-N-phenylmethoxycarbamate?
tert-butyl N-[(4R)-2-oxononan-4-yl]-N-phenylmethoxycarbamate has a molecular weight of 363.50 g/mol, XLogP of 5.28, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4R)-2-oxononan-4-yl]-N-phenylmethoxycarbamate is sourced from PubChem (CID 102479335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).