tert-butyl N-methyl-N-(5-methyl-3-oxohex-4-en-2-yl)carbamate

C13H23NO3 — CID 163994359

IUPACtert-butyl N-methyl-N-(5-methyl-3-oxohex-4-en-2-yl)carbamate
SMILESCC(C)=CC(=O)C(C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO3/c1-9(2)8-11(15)10(3)14(7)12(16)17-13(4,5)6/h8,10H,1-7H3
InChIKeyUDJZSHWHYGUULZ-UHFFFAOYSA-N
MW241.33 g/mol
LogP2.78
Rot. Bonds3

About tert-butyl N-methyl-N-(5-methyl-3-oxohex-4-en-2-yl)carbamate

tert-butyl N-methyl-N-(5-methyl-3-oxohex-4-en-2-yl)carbamate (PubChem CID 163994359) 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-3-oxohex-4-en-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-(5-methyl-3-oxohex-4-en-2-yl)carbamate
PubChem CID163994359
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Nametert-butyl N-methyl-N-(5-methyl-3-oxohex-4-en-2-yl)carbamate
SMILESCC(C)=CC(=O)C(C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO3/c1-9(2)8-11(15)10(3)14(7)12(16)17-13(4,5)6/h8,10H,1-7H3
InChIKeyUDJZSHWHYGUULZ-UHFFFAOYSA-N
XLogP2.78
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
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'}

Analyze tert-butyl N-methyl-N-(5-methyl-3-oxohex-4-en-2-yl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 139554815
tert-butyl N-(4-chloro-3-oxobutan-2-yl)-N-methylcarbamate
CID 104701196
tert-butyl N-methyl-N-(3-methyl-1-oxobutan-2-yl)carbamate
CID 22055359
tert-butyl N-methyl-N-(1,1,1-trifluoropropan-2-yl)carbamate
CID 167721148
tert-butyl N-[(2R)-1-hydroxypropan-2-yl]-N-methylcarbamate
CID 131045912
tert-butyl N-[(E)-4-amino-3-[amino(methyl)amino]-4-bromobut-3-en-2-yl]-N-methylcarbamate
CID 177044855
tert-butyl N-[(2R)-1-[[(3S)-1-hydroxy-2,2-dimethyl-4-oxopentan-3-yl]-methylamino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 121323803
(2S,3S)-3-methyl-2-[methyl-[(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-4-oxobutanoic acid
CID 175398441
tert-butyl N-methyl-N-[(2S)-pentan-2-yl]carbamate
CID 141142694
tert-butyl N-[(3S)-6-hydroxy-2,5-dimethylhex-4-en-3-yl]-N-methylcarbamate
CID 90842401
methyl (2S)-3,3-dimethyl-2-[methyl-[(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoate
CID 129189325
tert-butyl N-methyl-N-pentan-3-ylcarbamate
CID 63787817

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-(5-methyl-3-oxohex-4-en-2-yl)carbamate?
The IUPAC name of tert-butyl N-methyl-N-(5-methyl-3-oxohex-4-en-2-yl)carbamate (CID 163994359) is tert-butyl N-methyl-N-(5-methyl-3-oxohex-4-en-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-(5-methyl-3-oxohex-4-en-2-yl)carbamate?
The canonical SMILES for tert-butyl N-methyl-N-(5-methyl-3-oxohex-4-en-2-yl)carbamate is CC(C)=CC(=O)C(C)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-(5-methyl-3-oxohex-4-en-2-yl)carbamate?
The InChIKey is UDJZSHWHYGUULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-9(2)8-11(15)10(3)14(7)12(16)17-13(4,5)6/h8,10H,1-7H3.
What are the key properties of tert-butyl N-methyl-N-(5-methyl-3-oxohex-4-en-2-yl)carbamate?
tert-butyl N-methyl-N-(5-methyl-3-oxohex-4-en-2-yl)carbamate has a molecular weight of 241.33 g/mol, XLogP of 2.78, 3 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-3-oxohex-4-en-2-yl)carbamate is sourced from PubChem (CID 163994359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).