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

C20H28N2O4 — CID 71598137

IUPACbenzyl N-[(E,4S)-6-methyl-1-morpholin-4-yl-1-oxohept-2-en-4-yl]carbamate
SMILESCC(C)C[C@@H](/C=C/C(=O)N1CCOCC1)NC(=O)OCc1ccccc1
InChIInChI=1S/C20H28N2O4/c1-16(2)14-18(8-9-19(23)22-10-12-25-13-11-22)21-20(24)26-15-17-6-4-3-5-7-17/h3-9,16,18H,10-15H2,1-2H3,(H,21,24)/b9-8+/t18-/m1/s1
InChIKeyOUEYHQOOQGDALS-GFOMBABLSA-N
MW360.45 g/mol
LogP2.74
Rot. Bonds7

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

benzyl N-[(E,4S)-6-methyl-1-morpholin-4-yl-1-oxohept-2-en-4-yl]carbamate (PubChem CID 71598137) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is benzyl N-[(E,4S)-6-methyl-1-morpholin-4-yl-1-oxohept-2-en-4-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(E,4S)-6-methyl-1-morpholin-4-yl-1-oxohept-2-en-4-yl]carbamate
PubChem CID71598137
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Namebenzyl N-[(E,4S)-6-methyl-1-morpholin-4-yl-1-oxohept-2-en-4-yl]carbamate
SMILESCC(C)C[C@@H](/C=C/C(=O)N1CCOCC1)NC(=O)OCc1ccccc1
InChIInChI=1S/C20H28N2O4/c1-16(2)14-18(8-9-19(23)22-10-12-25-13-11-22)21-20(24)26-15-17-6-4-3-5-7-17/h3-9,16,18H,10-15H2,1-2H3,(H,21,24)/b9-8+/t18-/m1/s1
InChIKeyOUEYHQOOQGDALS-GFOMBABLSA-N
XLogP2.74
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(E,4S)-6-methyl-1-morpholin-4-yl-1-oxohept-2-en-4-yl]carbamate?
The IUPAC name of benzyl N-[(E,4S)-6-methyl-1-morpholin-4-yl-1-oxohept-2-en-4-yl]carbamate (CID 71598137) is benzyl N-[(E,4S)-6-methyl-1-morpholin-4-yl-1-oxohept-2-en-4-yl]carbamate.
What is the SMILES notation for benzyl N-[(E,4S)-6-methyl-1-morpholin-4-yl-1-oxohept-2-en-4-yl]carbamate?
The canonical SMILES for benzyl N-[(E,4S)-6-methyl-1-morpholin-4-yl-1-oxohept-2-en-4-yl]carbamate is CC(C)C[C@@H](/C=C/C(=O)N1CCOCC1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(E,4S)-6-methyl-1-morpholin-4-yl-1-oxohept-2-en-4-yl]carbamate?
The InChIKey is OUEYHQOOQGDALS-GFOMBABLSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-16(2)14-18(8-9-19(23)22-10-12-25-13-11-22)21-20(24)26-15-17-6-4-3-5-7-17/h3-9,16,18H,10-15H2,1-2H3,(H,21,24)/b9-8+/t18-/m1/s1.
What are the key properties of benzyl N-[(E,4S)-6-methyl-1-morpholin-4-yl-1-oxohept-2-en-4-yl]carbamate?
benzyl N-[(E,4S)-6-methyl-1-morpholin-4-yl-1-oxohept-2-en-4-yl]carbamate has a molecular weight of 360.45 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(E,4S)-6-methyl-1-morpholin-4-yl-1-oxohept-2-en-4-yl]carbamate is sourced from PubChem (CID 71598137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).