tert-butyl N-(1-hydroxy-2-oxohex-5-en-3-yl)carbamate

C11H19NO4 — CID 54147338

IUPACtert-butyl N-(1-hydroxy-2-oxohex-5-en-3-yl)carbamate
SMILESC=CCC(NC(=O)OC(C)(C)C)C(=O)CO
InChIInChI=1S/C11H19NO4/c1-5-6-8(9(14)7-13)12-10(15)16-11(2,3)4/h5,8,13H,1,6-7H2,2-4H3,(H,12,15)
InChIKeyOFHXLWDKICCTCA-UHFFFAOYSA-N
MW229.28 g/mol
LogP1.02
Rot. Bonds5

About tert-butyl N-(1-hydroxy-2-oxohex-5-en-3-yl)carbamate

tert-butyl N-(1-hydroxy-2-oxohex-5-en-3-yl)carbamate (PubChem CID 54147338) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is tert-butyl N-(1-hydroxy-2-oxohex-5-en-3-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(1-hydroxy-2-oxohex-5-en-3-yl)carbamate
PubChem CID54147338
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Nametert-butyl N-(1-hydroxy-2-oxohex-5-en-3-yl)carbamate
SMILESC=CCC(NC(=O)OC(C)(C)C)C(=O)CO
InChIInChI=1S/C11H19NO4/c1-5-6-8(9(14)7-13)12-10(15)16-11(2,3)4/h5,8,13H,1,6-7H2,2-4H3,(H,12,15)
InChIKeyOFHXLWDKICCTCA-UHFFFAOYSA-N
XLogP1.02
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 638722
2-hydroxyethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 10539205
tert-butyl N-[1-oxo-1-(propylamino)pent-4-en-2-yl]carbamate
CID 163901236
methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]propanoate
CID 10447526
dimethyl (4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-prop-2-enylpentanedioate
CID 88989959
ethyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]propanoate
CID 54393368
3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid
CID 53397925
tert-butyl N-[(3S)-1-hydroxy-2-sulfanylhex-5-en-3-yl]carbamate
CID 89204455
tert-butyl N-[(2S)-3-hydroxy-1-oxo-1-(prop-2-enylamino)propan-2-yl]carbamate
CID 10610298
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid;2,2,2-trichloroethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 159446148
(2R)-2-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]pent-4-enoic acid
CID 122216769
2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pent-4-enoic acid
CID 146629748

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-hydroxy-2-oxohex-5-en-3-yl)carbamate?
The IUPAC name of tert-butyl N-(1-hydroxy-2-oxohex-5-en-3-yl)carbamate (CID 54147338) is tert-butyl N-(1-hydroxy-2-oxohex-5-en-3-yl)carbamate.
What is the SMILES notation for tert-butyl N-(1-hydroxy-2-oxohex-5-en-3-yl)carbamate?
The canonical SMILES for tert-butyl N-(1-hydroxy-2-oxohex-5-en-3-yl)carbamate is C=CCC(NC(=O)OC(C)(C)C)C(=O)CO.
What is the InChIKey of tert-butyl N-(1-hydroxy-2-oxohex-5-en-3-yl)carbamate?
The InChIKey is OFHXLWDKICCTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4/c1-5-6-8(9(14)7-13)12-10(15)16-11(2,3)4/h5,8,13H,1,6-7H2,2-4H3,(H,12,15).
What are the key properties of tert-butyl N-(1-hydroxy-2-oxohex-5-en-3-yl)carbamate?
tert-butyl N-(1-hydroxy-2-oxohex-5-en-3-yl)carbamate has a molecular weight of 229.28 g/mol, XLogP of 1.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-hydroxy-2-oxohex-5-en-3-yl)carbamate is sourced from PubChem (CID 54147338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).