tert-butyl N-benzyl-N-(6-methyl-2-oxohept-5-enyl)carbamate

C20H29NO3 — CID 165468171

IUPACtert-butyl N-benzyl-N-(6-methyl-2-oxohept-5-enyl)carbamate
SMILESCC(C)=CCCC(=O)CN(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H29NO3/c1-16(2)10-9-13-18(22)15-21(19(23)24-20(3,4)5)14-17-11-7-6-8-12-17/h6-8,10-12H,9,13-15H2,1-5H3
InChIKeySPEYOAVTGANWRW-UHFFFAOYSA-N
MW331.46 g/mol
LogP4.74
Rot. Bonds7

About tert-butyl N-benzyl-N-(6-methyl-2-oxohept-5-enyl)carbamate

tert-butyl N-benzyl-N-(6-methyl-2-oxohept-5-enyl)carbamate (PubChem CID 165468171) has the molecular formula C20H29NO3 and a molecular weight of 331.46 g/mol. Its IUPAC name is tert-butyl N-benzyl-N-(6-methyl-2-oxohept-5-enyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-benzyl-N-(6-methyl-2-oxohept-5-enyl)carbamate
PubChem CID165468171
Molecular FormulaC20H29NO3
Molecular Weight331.46 g/mol
Exact Mass331.21
IUPAC Nametert-butyl N-benzyl-N-(6-methyl-2-oxohept-5-enyl)carbamate
SMILESCC(C)=CCCC(=O)CN(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H29NO3/c1-16(2)10-9-13-18(22)15-21(19(23)24-20(3,4)5)14-17-11-7-6-8-12-17/h6-8,10-12H,9,13-15H2,1-5H3
InChIKeySPEYOAVTGANWRW-UHFFFAOYSA-N
XLogP4.74
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl N-benzyl-N-(6-methyl-2-oxohept-5-enyl)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

tert-butyl N-benzyl-N-(2-oxohex-5-enyl)carbamate
CID 165471210
tert-butyl N-benzyl-N-(2-oxohex-5-ynyl)carbamate
CID 165471220
tert-butyl N-benzyl-N-(bromomethyl)carbamate
CID 175490279
tert-butyl N-benzyl-N-(4-methoxy-3-oxobutyl)carbamate
CID 165471508
tert-butyl N-[(Z)-2-(benzenesulfonyl)but-2-enyl]-N-benzylcarbamate
CID 10621089
tert-butyl N-benzyl-N-(4-methyl-3-oxopent-4-enyl)carbamate
CID 165471507
5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoic acid
CID 154080815
tert-butyl N-benzyl-N-pent-4-enylcarbamate
CID 15840242
5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 22006392
tert-butyl N-[2-(dibenzylamino)-2-oxoethyl]-N-prop-2-enylcarbamate
CID 101196840
tert-butyl N-benzyl-N-(3-hydroxypropyl)carbamate
CID 10015720
tert-butyl N-benzyl-N-(3,3-dimethyl-4-oxobutyl)carbamate
CID 146629993

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-benzyl-N-(6-methyl-2-oxohept-5-enyl)carbamate?
The IUPAC name of tert-butyl N-benzyl-N-(6-methyl-2-oxohept-5-enyl)carbamate (CID 165468171) is tert-butyl N-benzyl-N-(6-methyl-2-oxohept-5-enyl)carbamate.
What is the SMILES notation for tert-butyl N-benzyl-N-(6-methyl-2-oxohept-5-enyl)carbamate?
The canonical SMILES for tert-butyl N-benzyl-N-(6-methyl-2-oxohept-5-enyl)carbamate is CC(C)=CCCC(=O)CN(Cc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-benzyl-N-(6-methyl-2-oxohept-5-enyl)carbamate?
The InChIKey is SPEYOAVTGANWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO3/c1-16(2)10-9-13-18(22)15-21(19(23)24-20(3,4)5)14-17-11-7-6-8-12-17/h6-8,10-12H,9,13-15H2,1-5H3.
What are the key properties of tert-butyl N-benzyl-N-(6-methyl-2-oxohept-5-enyl)carbamate?
tert-butyl N-benzyl-N-(6-methyl-2-oxohept-5-enyl)carbamate has a molecular weight of 331.46 g/mol, XLogP of 4.74, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-benzyl-N-(6-methyl-2-oxohept-5-enyl)carbamate is sourced from PubChem (CID 165468171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).