methyl 4-[acetyl(benzyl)amino]cyclohexene-1-carboxylate

C17H21NO3 — CID 15939697

IUPACmethyl 4-[acetyl(benzyl)amino]cyclohexene-1-carboxylate
SMILESCOC(=O)C1=CCC(N(Cc2ccccc2)C(C)=O)CC1
InChIInChI=1S/C17H21NO3/c1-13(19)18(12-14-6-4-3-5-7-14)16-10-8-15(9-11-16)17(20)21-2/h3-8,16H,9-12H2,1-2H3
InChIKeyAGPXKDPIZGECCK-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.69
Rot. Bonds4

About methyl 4-[acetyl(benzyl)amino]cyclohexene-1-carboxylate

methyl 4-[acetyl(benzyl)amino]cyclohexene-1-carboxylate (PubChem CID 15939697) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is methyl 4-[acetyl(benzyl)amino]cyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[acetyl(benzyl)amino]cyclohexene-1-carboxylate
PubChem CID15939697
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Namemethyl 4-[acetyl(benzyl)amino]cyclohexene-1-carboxylate
SMILESCOC(=O)C1=CCC(N(Cc2ccccc2)C(C)=O)CC1
InChIInChI=1S/C17H21NO3/c1-13(19)18(12-14-6-4-3-5-7-14)16-10-8-15(9-11-16)17(20)21-2/h3-8,16H,9-12H2,1-2H3
InChIKeyAGPXKDPIZGECCK-UHFFFAOYSA-N
XLogP2.69
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[acetyl(benzyl)amino]cyclohexene-1-carboxylate?
The IUPAC name of methyl 4-[acetyl(benzyl)amino]cyclohexene-1-carboxylate (CID 15939697) is methyl 4-[acetyl(benzyl)amino]cyclohexene-1-carboxylate.
What is the SMILES notation for methyl 4-[acetyl(benzyl)amino]cyclohexene-1-carboxylate?
The canonical SMILES for methyl 4-[acetyl(benzyl)amino]cyclohexene-1-carboxylate is COC(=O)C1=CCC(N(Cc2ccccc2)C(C)=O)CC1.
What is the InChIKey of methyl 4-[acetyl(benzyl)amino]cyclohexene-1-carboxylate?
The InChIKey is AGPXKDPIZGECCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-13(19)18(12-14-6-4-3-5-7-14)16-10-8-15(9-11-16)17(20)21-2/h3-8,16H,9-12H2,1-2H3.
What are the key properties of methyl 4-[acetyl(benzyl)amino]cyclohexene-1-carboxylate?
methyl 4-[acetyl(benzyl)amino]cyclohexene-1-carboxylate has a molecular weight of 287.36 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[acetyl(benzyl)amino]cyclohexene-1-carboxylate is sourced from PubChem (CID 15939697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).