methyl 2-[benzyl(propanoyl)amino]cyclohex-3-ene-1-carboxylate

C18H23NO3 — CID 164667602

IUPACmethyl 2-[benzyl(propanoyl)amino]cyclohex-3-ene-1-carboxylate
SMILESCCC(=O)N(Cc1ccccc1)C1C=CCCC1C(=O)OC
InChIInChI=1S/C18H23NO3/c1-3-17(20)19(13-14-9-5-4-6-10-14)16-12-8-7-11-15(16)18(21)22-2/h4-6,8-10,12,15-16H,3,7,11,13H2,1-2H3
InChIKeyGQYXSLJSJYLUTH-UHFFFAOYSA-N
MW301.39 g/mol
LogP2.93
Rot. Bonds5

About methyl 2-[benzyl(propanoyl)amino]cyclohex-3-ene-1-carboxylate

methyl 2-[benzyl(propanoyl)amino]cyclohex-3-ene-1-carboxylate (PubChem CID 164667602) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is methyl 2-[benzyl(propanoyl)amino]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[benzyl(propanoyl)amino]cyclohex-3-ene-1-carboxylate
PubChem CID164667602
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Namemethyl 2-[benzyl(propanoyl)amino]cyclohex-3-ene-1-carboxylate
SMILESCCC(=O)N(Cc1ccccc1)C1C=CCCC1C(=O)OC
InChIInChI=1S/C18H23NO3/c1-3-17(20)19(13-14-9-5-4-6-10-14)16-12-8-7-11-15(16)18(21)22-2/h4-6,8-10,12,15-16H,3,7,11,13H2,1-2H3
InChIKeyGQYXSLJSJYLUTH-UHFFFAOYSA-N
XLogP2.93
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Methyl 1-benzylpyrrolidine-3-carboxylate
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N-(3-Methoxy-2-methyl-3-oxopropyl)-N-(phenylmethyl)-beta-alanine ethyl ester
CID 98098
methyl 3-cyclopropyl-1-(2-methoxy-2-oxoethyl)-1H-isoquinoline-2-carboxylate
CID 16759312
3-(Dimethylamino)butyl benzyl(methyl)carbamate
CID 44570008
[2-[Benzyl(propan-2-yl)amino]-2-oxoethyl] cyclohexanecarboxylate
CID 2368876
Ethyl 3-[benzyl(methyl)amino]-2-cyclohexyl-3-oxopropanoate
CID 2899015
3-[Benzyl-(2-ethoxycarbonyl-ethyl)-amino]-propionic acid ethyl ester
CID 81354
Methyl 1-benzylpiperidine-3-carboxylate
CID 10059878
Butaverine
CID 189889
Methyl 1-benzylpiperidine-4-carboxylate
CID 11436222

Frequently Asked Questions

What is the IUPAC name of methyl 2-[benzyl(propanoyl)amino]cyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl 2-[benzyl(propanoyl)amino]cyclohex-3-ene-1-carboxylate (CID 164667602) is methyl 2-[benzyl(propanoyl)amino]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl 2-[benzyl(propanoyl)amino]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl 2-[benzyl(propanoyl)amino]cyclohex-3-ene-1-carboxylate is CCC(=O)N(Cc1ccccc1)C1C=CCCC1C(=O)OC.
What is the InChIKey of methyl 2-[benzyl(propanoyl)amino]cyclohex-3-ene-1-carboxylate?
The InChIKey is GQYXSLJSJYLUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3/c1-3-17(20)19(13-14-9-5-4-6-10-14)16-12-8-7-11-15(16)18(21)22-2/h4-6,8-10,12,15-16H,3,7,11,13H2,1-2H3.
What are the key properties of methyl 2-[benzyl(propanoyl)amino]cyclohex-3-ene-1-carboxylate?
methyl 2-[benzyl(propanoyl)amino]cyclohex-3-ene-1-carboxylate has a molecular weight of 301.39 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[benzyl(propanoyl)amino]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 164667602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).