tert-butyl N-methyl-N-(5-methyl-4-oxohex-5-enyl)carbamate

C13H23NO3 — CID 167204314

IUPACtert-butyl N-methyl-N-(5-methyl-4-oxohex-5-enyl)carbamate
SMILESC=C(C)C(=O)CCCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO3/c1-10(2)11(15)8-7-9-14(6)12(16)17-13(3,4)5/h1,7-9H2,2-6H3
InChIKeyNNOBTHNDVPJIEB-UHFFFAOYSA-N
MW241.33 g/mol
LogP2.78
Rot. Bonds5

About tert-butyl N-methyl-N-(5-methyl-4-oxohex-5-enyl)carbamate

tert-butyl N-methyl-N-(5-methyl-4-oxohex-5-enyl)carbamate (PubChem CID 167204314) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is tert-butyl N-methyl-N-(5-methyl-4-oxohex-5-enyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-(5-methyl-4-oxohex-5-enyl)carbamate
PubChem CID167204314
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Nametert-butyl N-methyl-N-(5-methyl-4-oxohex-5-enyl)carbamate
SMILESC=C(C)C(=O)CCCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO3/c1-10(2)11(15)8-7-9-14(6)12(16)17-13(3,4)5/h1,7-9H2,2-6H3
InChIKeyNNOBTHNDVPJIEB-UHFFFAOYSA-N
XLogP2.78
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-(dimethylamino)-4-oxobutyl]-N-methylcarbamate
CID 19757668
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CID 163409952
3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 6991933
tert-butyl N-methyl-N-pent-4-enylcarbamate
CID 20756745
butanoyl 4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
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tert-butyl N-methyl-N-(3-trimethylsilylpropyl)carbamate
CID 159187536
tert-butyl N-(9-bromononyl)-N-methylcarbamate
CID 166638484
methyl 8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]octanoate
CID 139703112
tert-butyl N-(4-hydroxypentyl)-N-methylcarbamate
CID 23122203
tert-butyl N-[4-[bis(cyanomethyl)amino]-4-oxobutyl]-N-methylcarbamate
CID 52832509
2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylazanium
CID 7006641
tert-butyl N-(2-but-1-en-2-yloxyethyl)-N-methylcarbamate
CID 166698146

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-(5-methyl-4-oxohex-5-enyl)carbamate?
The IUPAC name of tert-butyl N-methyl-N-(5-methyl-4-oxohex-5-enyl)carbamate (CID 167204314) is tert-butyl N-methyl-N-(5-methyl-4-oxohex-5-enyl)carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-(5-methyl-4-oxohex-5-enyl)carbamate?
The canonical SMILES for tert-butyl N-methyl-N-(5-methyl-4-oxohex-5-enyl)carbamate is C=C(C)C(=O)CCCN(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-(5-methyl-4-oxohex-5-enyl)carbamate?
The InChIKey is NNOBTHNDVPJIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-10(2)11(15)8-7-9-14(6)12(16)17-13(3,4)5/h1,7-9H2,2-6H3.
What are the key properties of tert-butyl N-methyl-N-(5-methyl-4-oxohex-5-enyl)carbamate?
tert-butyl N-methyl-N-(5-methyl-4-oxohex-5-enyl)carbamate has a molecular weight of 241.33 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-(5-methyl-4-oxohex-5-enyl)carbamate is sourced from PubChem (CID 167204314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).