tert-butyl N-[1-oxo-1-(propylamino)pent-4-en-2-yl]carbamate

C13H24N2O3 — CID 163901236

IUPACtert-butyl N-[1-oxo-1-(propylamino)pent-4-en-2-yl]carbamate
SMILESC=CCC(NC(=O)OC(C)(C)C)C(=O)NCCC
InChIInChI=1S/C13H24N2O3/c1-6-8-10(11(16)14-9-7-2)15-12(17)18-13(3,4)5/h6,10H,1,7-9H2,2-5H3,(H,14,16)(H,15,17)
InChIKeyQKBFJXGIZQQKQH-UHFFFAOYSA-N
MW256.35 g/mol
LogP1.98
Rot. Bonds6

About tert-butyl N-[1-oxo-1-(propylamino)pent-4-en-2-yl]carbamate

tert-butyl N-[1-oxo-1-(propylamino)pent-4-en-2-yl]carbamate (PubChem CID 163901236) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is tert-butyl N-[1-oxo-1-(propylamino)pent-4-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-oxo-1-(propylamino)pent-4-en-2-yl]carbamate
PubChem CID163901236
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Nametert-butyl N-[1-oxo-1-(propylamino)pent-4-en-2-yl]carbamate
SMILESC=CCC(NC(=O)OC(C)(C)C)C(=O)NCCC
InChIInChI=1S/C13H24N2O3/c1-6-8-10(11(16)14-9-7-2)15-12(17)18-13(3,4)5/h6,10H,1,7-9H2,2-5H3,(H,14,16)(H,15,17)
InChIKeyQKBFJXGIZQQKQH-UHFFFAOYSA-N
XLogP1.98
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.98
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

ethyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]propanoate
CID 54393368
methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]propanoate
CID 10447526
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 638722
tert-butyl N-(1-hydroxy-2-oxohex-5-en-3-yl)carbamate
CID 54147338
tert-butyl N-[(2S)-3-hydroxy-1-oxo-1-(prop-2-enylamino)propan-2-yl]carbamate
CID 10610298
tert-butyl (3S)-4-(but-3-enylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 140727811
2-hydroxyethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 10539205
tert-butyl N-[(2S)-1-(2-hydroxyethylamino)-1-oxobutan-2-yl]carbamate
CID 58935373
tert-butyl N-[3-hydroxy-1-(2-hydroxyethylamino)-1-oxopropan-2-yl]carbamate
CID 22253941
tert-butyl N-[(2S)-1-[1-(2-methylphenyl)ethylamino]-1-oxopent-4-en-2-yl]carbamate
CID 145213966
dimethyl (4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-prop-2-enylpentanedioate
CID 88989959
ethyl (2R)-3-but-3-enylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 102416479

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-oxo-1-(propylamino)pent-4-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-oxo-1-(propylamino)pent-4-en-2-yl]carbamate (CID 163901236) is tert-butyl N-[1-oxo-1-(propylamino)pent-4-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-oxo-1-(propylamino)pent-4-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-oxo-1-(propylamino)pent-4-en-2-yl]carbamate is C=CCC(NC(=O)OC(C)(C)C)C(=O)NCCC.
What is the InChIKey of tert-butyl N-[1-oxo-1-(propylamino)pent-4-en-2-yl]carbamate?
The InChIKey is QKBFJXGIZQQKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-6-8-10(11(16)14-9-7-2)15-12(17)18-13(3,4)5/h6,10H,1,7-9H2,2-5H3,(H,14,16)(H,15,17).
What are the key properties of tert-butyl N-[1-oxo-1-(propylamino)pent-4-en-2-yl]carbamate?
tert-butyl N-[1-oxo-1-(propylamino)pent-4-en-2-yl]carbamate has a molecular weight of 256.35 g/mol, XLogP of 1.98, 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-oxo-1-(propylamino)pent-4-en-2-yl]carbamate is sourced from PubChem (CID 163901236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).