methyl 3-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]-4-methylbenzoate

C18H21NO5 — CID 7932212

IUPACmethyl 3-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)COC(=O)[C@@H]2CC=CCC2)c1
InChIInChI=1S/C18H21NO5/c1-12-8-9-14(17(21)23-2)10-15(12)19-16(20)11-24-18(22)13-6-4-3-5-7-13/h3-4,8-10,13H,5-7,11H2,1-2H3,(H,19,20)/t13-/m1/s1
InChIKeySKNGQCFTKOJCNS-CYBMUJFWSA-N
MW331.37 g/mol
LogP2.62
Rot. Bonds5

About methyl 3-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]-4-methylbenzoate

methyl 3-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]-4-methylbenzoate (PubChem CID 7932212) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is methyl 3-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]-4-methylbenzoate
PubChem CID7932212
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Namemethyl 3-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)COC(=O)[C@@H]2CC=CCC2)c1
InChIInChI=1S/C18H21NO5/c1-12-8-9-14(17(21)23-2)10-15(12)19-16(20)11-24-18(22)13-6-4-3-5-7-13/h3-4,8-10,13H,5-7,11H2,1-2H3,(H,19,20)/t13-/m1/s1
InChIKeySKNGQCFTKOJCNS-CYBMUJFWSA-N
XLogP2.62
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]-4-methylbenzoate with MolForge

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Related Compounds

methyl 3-[[2-[2-[(1S)-cyclopent-2-en-1-yl]acetyl]oxyacetyl]amino]-4-methylbenzoate
CID 9065797
[2-(2,4-dimethylanilino)-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7948972
[2-(4-chloro-2-methylanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932109
dimethyl 2-[[2-(cyclopentanecarbonyloxy)acetyl]amino]benzene-1,4-dicarboxylate
CID 7717656
[2-(2-methyl-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932181
4-O-[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate
CID 46681369
[2-(2,4-dimethoxyanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932095
methyl 3-[[2-[2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetyl]oxyacetyl]amino]-4-methylbenzoate
CID 7906677
ethyl 2-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]benzoate
CID 7949043
methyl 4-(cyclohex-3-ene-1-carbonylamino)-3-methylbenzoate
CID 42941653
methyl 3-[[2-[cyclohexyl(methyl)amino]acetyl]amino]-4-methylbenzoate
CID 51170598
methyl 3-[[2-[2-[(3S)-1,1-dioxothiolan-3-yl]acetyl]oxyacetyl]amino]-4-methylbenzoate
CID 8736115

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]-4-methylbenzoate?
The IUPAC name of methyl 3-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]-4-methylbenzoate (CID 7932212) is methyl 3-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]-4-methylbenzoate is COC(=O)c1ccc(C)c(NC(=O)COC(=O)[C@@H]2CC=CCC2)c1.
What is the InChIKey of methyl 3-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]-4-methylbenzoate?
The InChIKey is SKNGQCFTKOJCNS-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H21NO5/c1-12-8-9-14(17(21)23-2)10-15(12)19-16(20)11-24-18(22)13-6-4-3-5-7-13/h3-4,8-10,13H,5-7,11H2,1-2H3,(H,19,20)/t13-/m1/s1.
What are the key properties of methyl 3-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]-4-methylbenzoate?
methyl 3-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]-4-methylbenzoate has a molecular weight of 331.37 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[(1S)-cyclohex-3-ene-1-carbonyl]oxyacetyl]amino]-4-methylbenzoate is sourced from PubChem (CID 7932212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).