benzyl N-[(E,4S)-6-methyl-1-(methylamino)-1-oxohept-2-en-4-yl]carbamate

C17H24N2O3 — CID 71598175

IUPACbenzyl N-[(E,4S)-6-methyl-1-(methylamino)-1-oxohept-2-en-4-yl]carbamate
SMILESCNC(=O)/C=C/[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C17H24N2O3/c1-13(2)11-15(9-10-16(20)18-3)19-17(21)22-12-14-7-5-4-6-8-14/h4-10,13,15H,11-12H2,1-3H3,(H,18,20)(H,19,21)/b10-9+/t15-/m1/s1
InChIKeyCOCGKRBJIXTFFH-BOLDSZDNSA-N
MW304.39 g/mol
LogP2.63
Rot. Bonds7

About benzyl N-[(E,4S)-6-methyl-1-(methylamino)-1-oxohept-2-en-4-yl]carbamate

benzyl N-[(E,4S)-6-methyl-1-(methylamino)-1-oxohept-2-en-4-yl]carbamate (PubChem CID 71598175) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is benzyl N-[(E,4S)-6-methyl-1-(methylamino)-1-oxohept-2-en-4-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(E,4S)-6-methyl-1-(methylamino)-1-oxohept-2-en-4-yl]carbamate
PubChem CID71598175
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Namebenzyl N-[(E,4S)-6-methyl-1-(methylamino)-1-oxohept-2-en-4-yl]carbamate
SMILESCNC(=O)/C=C/[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C17H24N2O3/c1-13(2)11-15(9-10-16(20)18-3)19-17(21)22-12-14-7-5-4-6-8-14/h4-10,13,15H,11-12H2,1-3H3,(H,18,20)(H,19,21)/b10-9+/t15-/m1/s1
InChIKeyCOCGKRBJIXTFFH-BOLDSZDNSA-N
XLogP2.63
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(E,4S)-6-methyl-1-(methylamino)-1-oxohept-2-en-4-yl]carbamate?
The IUPAC name of benzyl N-[(E,4S)-6-methyl-1-(methylamino)-1-oxohept-2-en-4-yl]carbamate (CID 71598175) is benzyl N-[(E,4S)-6-methyl-1-(methylamino)-1-oxohept-2-en-4-yl]carbamate.
What is the SMILES notation for benzyl N-[(E,4S)-6-methyl-1-(methylamino)-1-oxohept-2-en-4-yl]carbamate?
The canonical SMILES for benzyl N-[(E,4S)-6-methyl-1-(methylamino)-1-oxohept-2-en-4-yl]carbamate is CNC(=O)/C=C/[C@H](CC(C)C)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(E,4S)-6-methyl-1-(methylamino)-1-oxohept-2-en-4-yl]carbamate?
The InChIKey is COCGKRBJIXTFFH-BOLDSZDNSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-13(2)11-15(9-10-16(20)18-3)19-17(21)22-12-14-7-5-4-6-8-14/h4-10,13,15H,11-12H2,1-3H3,(H,18,20)(H,19,21)/b10-9+/t15-/m1/s1.
What are the key properties of benzyl N-[(E,4S)-6-methyl-1-(methylamino)-1-oxohept-2-en-4-yl]carbamate?
benzyl N-[(E,4S)-6-methyl-1-(methylamino)-1-oxohept-2-en-4-yl]carbamate has a molecular weight of 304.39 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(E,4S)-6-methyl-1-(methylamino)-1-oxohept-2-en-4-yl]carbamate is sourced from PubChem (CID 71598175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).