tert-butyl N-(1-anilino-1-oxohex-5-en-2-yl)carbamate

C17H24N2O3 — CID 169162257

IUPACtert-butyl N-(1-anilino-1-oxohex-5-en-2-yl)carbamate
SMILESC=CCCC(NC(=O)OC(C)(C)C)C(=O)Nc1ccccc1
InChIInChI=1S/C17H24N2O3/c1-5-6-12-14(19-16(21)22-17(2,3)4)15(20)18-13-10-8-7-9-11-13/h5,7-11,14H,1,6,12H2,2-4H3,(H,18,20)(H,19,21)
InChIKeyNEKMVPFUSFOCLR-UHFFFAOYSA-N
MW304.39 g/mol
LogP3.48
Rot. Bonds6

About tert-butyl N-(1-anilino-1-oxohex-5-en-2-yl)carbamate

tert-butyl N-(1-anilino-1-oxohex-5-en-2-yl)carbamate (PubChem CID 169162257) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is tert-butyl N-(1-anilino-1-oxohex-5-en-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(1-anilino-1-oxohex-5-en-2-yl)carbamate
PubChem CID169162257
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Nametert-butyl N-(1-anilino-1-oxohex-5-en-2-yl)carbamate
SMILESC=CCCC(NC(=O)OC(C)(C)C)C(=O)Nc1ccccc1
InChIInChI=1S/C17H24N2O3/c1-5-6-12-14(19-16(21)22-17(2,3)4)15(20)18-13-10-8-7-9-11-13/h5,7-11,14H,1,6,12H2,2-4H3,(H,18,20)(H,19,21)
InChIKeyNEKMVPFUSFOCLR-UHFFFAOYSA-N
XLogP3.48
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S)-1-anilino-1-oxohept-6-en-2-yl]carbamate
CID 86726294
tert-butyl N-[1-oxo-1-(3-phenylanilino)hept-6-en-2-yl]carbamate
CID 42637928
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
CID 10734390
S-[(6S)-7-anilino-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoheptyl] ethanethioate
CID 86726295
4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(4-phenoxyanilino)pentanoic acid
CID 134599539
benzyl 5-(4-ethenylanilino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 101269009
tert-butyl N-[(1S,2S)-2-hydroxy-1-phenylhex-5-enyl]carbamate
CID 45073699
tert-butyl N-[(2S)-1-anilino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate
CID 69346672
tert-butyl N-[(2S)-1-oxo-1-(4-phenylanilino)-3-phenylmethoxypropan-2-yl]carbamate
CID 126008983
tert-butyl N-[(2S)-1-anilino-3-methyl-1-oxobutan-2-yl]carbamate
CID 14440793
tert-butyl N-[(2S)-1-(4-chloroanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 22876187
(4S)-5-[4-(dimethylamino)anilino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 10522859

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-anilino-1-oxohex-5-en-2-yl)carbamate?
The IUPAC name of tert-butyl N-(1-anilino-1-oxohex-5-en-2-yl)carbamate (CID 169162257) is tert-butyl N-(1-anilino-1-oxohex-5-en-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-(1-anilino-1-oxohex-5-en-2-yl)carbamate?
The canonical SMILES for tert-butyl N-(1-anilino-1-oxohex-5-en-2-yl)carbamate is C=CCCC(NC(=O)OC(C)(C)C)C(=O)Nc1ccccc1.
What is the InChIKey of tert-butyl N-(1-anilino-1-oxohex-5-en-2-yl)carbamate?
The InChIKey is NEKMVPFUSFOCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-5-6-12-14(19-16(21)22-17(2,3)4)15(20)18-13-10-8-7-9-11-13/h5,7-11,14H,1,6,12H2,2-4H3,(H,18,20)(H,19,21).
What are the key properties of tert-butyl N-(1-anilino-1-oxohex-5-en-2-yl)carbamate?
tert-butyl N-(1-anilino-1-oxohex-5-en-2-yl)carbamate has a molecular weight of 304.39 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-anilino-1-oxohex-5-en-2-yl)carbamate is sourced from PubChem (CID 169162257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).