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

C11H19NO3 — CID 87528852

IUPACtert-butyl N-(2-oxohex-3-en-3-yl)carbamate
SMILESCCC=C(NC(=O)OC(C)(C)C)C(C)=O
InChIInChI=1S/C11H19NO3/c1-6-7-9(8(2)13)12-10(14)15-11(3,4)5/h7H,6H2,1-5H3,(H,12,14)
InChIKeyQWFDLVKSTMDTPR-UHFFFAOYSA-N
MW213.28 g/mol
LogP2.39
Rot. Bonds3

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

tert-butyl N-(2-oxohex-3-en-3-yl)carbamate (PubChem CID 87528852) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is tert-butyl N-(2-oxohex-3-en-3-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-oxohex-3-en-3-yl)carbamate
PubChem CID87528852
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Nametert-butyl N-(2-oxohex-3-en-3-yl)carbamate
SMILESCCC=C(NC(=O)OC(C)(C)C)C(C)=O
InChIInChI=1S/C11H19NO3/c1-6-7-9(8(2)13)12-10(14)15-11(3,4)5/h7H,6H2,1-5H3,(H,12,14)
InChIKeyQWFDLVKSTMDTPR-UHFFFAOYSA-N
XLogP2.39
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
CID 15458544
tert-butyl N-propanoylcarbamate;molecular fluorine
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methyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate
CID 14370745
CID 58186857
CID 58186857
tert-butyl N-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]carbamate
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ethyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
CID 101049189
ethyl (Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
CID 10633164
tert-butyl N-[1-(propylideneamino)ethenyl]carbamate
CID 174088644
tert-butyl N-ethanethioylcarbamate
CID 20745944
tert-butyl N-[(1E,3S,4S,5E)-1-iodo-3,5-dimethylocta-1,5-dien-4-yl]carbamate
CID 58297737
(E)-2-[(2-methylpropan-2-yl)oxy]pent-2-ene
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(2-methylpropan-2-yl)oxycarbonylcarbamic acid
CID 15431621

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-oxohex-3-en-3-yl)carbamate?
The IUPAC name of tert-butyl N-(2-oxohex-3-en-3-yl)carbamate (CID 87528852) is tert-butyl N-(2-oxohex-3-en-3-yl)carbamate.
What is the SMILES notation for tert-butyl N-(2-oxohex-3-en-3-yl)carbamate?
The canonical SMILES for tert-butyl N-(2-oxohex-3-en-3-yl)carbamate is CCC=C(NC(=O)OC(C)(C)C)C(C)=O.
What is the InChIKey of tert-butyl N-(2-oxohex-3-en-3-yl)carbamate?
The InChIKey is QWFDLVKSTMDTPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-6-7-9(8(2)13)12-10(14)15-11(3,4)5/h7H,6H2,1-5H3,(H,12,14).
What are the key properties of tert-butyl N-(2-oxohex-3-en-3-yl)carbamate?
tert-butyl N-(2-oxohex-3-en-3-yl)carbamate has a molecular weight of 213.28 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-oxohex-3-en-3-yl)carbamate is sourced from PubChem (CID 87528852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).