tert-butyl N-[4-(4-fluorophenyl)-4-oxobutyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate

C20H29FN2O5 — CID 132578609

IUPACtert-butyl N-[4-(4-fluorophenyl)-4-oxobutyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
SMILESCC(C)(C)OC(=O)NN(CCCC(=O)c1ccc(F)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H29FN2O5/c1-19(2,3)27-17(25)22-23(18(26)28-20(4,5)6)13-7-8-16(24)14-9-11-15(21)12-10-14/h9-12H,7-8,13H2,1-6H3,(H,22,25)
InChIKeyGERLGRRGLMCXMA-UHFFFAOYSA-N
MW396.46 g/mol
LogP4.47
Rot. Bonds5

About tert-butyl N-[4-(4-fluorophenyl)-4-oxobutyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate

tert-butyl N-[4-(4-fluorophenyl)-4-oxobutyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate (PubChem CID 132578609) has the molecular formula C20H29FN2O5 and a molecular weight of 396.46 g/mol. Its IUPAC name is tert-butyl N-[4-(4-fluorophenyl)-4-oxobutyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(4-fluorophenyl)-4-oxobutyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
PubChem CID132578609
Molecular FormulaC20H29FN2O5
Molecular Weight396.46 g/mol
Exact Mass396.21
IUPAC Nametert-butyl N-[4-(4-fluorophenyl)-4-oxobutyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
SMILESCC(C)(C)OC(=O)NN(CCCC(=O)c1ccc(F)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H29FN2O5/c1-19(2,3)27-17(25)22-23(18(26)28-20(4,5)6)13-7-8-16(24)14-9-11-15(21)12-10-14/h9-12H,7-8,13H2,1-6H3,(H,22,25)
InChIKeyGERLGRRGLMCXMA-UHFFFAOYSA-N
XLogP4.47
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(4-fluorophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 86280094
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(4-oxo-4-thiophen-2-ylbutyl)carbamate
CID 132578613
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(4-oxodecyl)carbamate
CID 132578614
methyl 5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 166769777
tert-butyl N-[4-(4-methoxyphenyl)-4-oxobutyl]-N-methylcarbamate
CID 138972967
4-tert-butylsulfanyl-1-(4-fluorophenyl)butan-1-one
CID 43218954
1,9-bis(4-fluorophenyl)nonane-1,9-dione
CID 68637188
4-[ethyl(propyl)amino]-1-(4-fluorophenyl)butan-1-one
CID 43792937
2-[[4-(4-fluorophenyl)-4-oxobutyl]-methylamino]-N-propan-2-ylacetamide
CID 60696268
1-(4-fluorophenyl)-4-[methyl(2-methylpropyl)amino]butan-1-one
CID 43792985
tert-butyl N-[4-[4-(chloromethyl)phenyl]-4-oxobutyl]carbamate
CID 159100091
[2-(4-fluorophenyl)-2-oxoethyl] (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 126009742

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(4-fluorophenyl)-4-oxobutyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The IUPAC name of tert-butyl N-[4-(4-fluorophenyl)-4-oxobutyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate (CID 132578609) is tert-butyl N-[4-(4-fluorophenyl)-4-oxobutyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate.
What is the SMILES notation for tert-butyl N-[4-(4-fluorophenyl)-4-oxobutyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The canonical SMILES for tert-butyl N-[4-(4-fluorophenyl)-4-oxobutyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate is CC(C)(C)OC(=O)NN(CCCC(=O)c1ccc(F)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-(4-fluorophenyl)-4-oxobutyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
The InChIKey is GERLGRRGLMCXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN2O5/c1-19(2,3)27-17(25)22-23(18(26)28-20(4,5)6)13-7-8-16(24)14-9-11-15(21)12-10-14/h9-12H,7-8,13H2,1-6H3,(H,22,25).
What are the key properties of tert-butyl N-[4-(4-fluorophenyl)-4-oxobutyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate?
tert-butyl N-[4-(4-fluorophenyl)-4-oxobutyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate has a molecular weight of 396.46 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(4-fluorophenyl)-4-oxobutyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate is sourced from PubChem (CID 132578609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).