[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] (1S)-cyclohex-3-ene-1-carboxylate

C21H25NO5 — CID 9487753

IUPAC[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] (1S)-cyclohex-3-ene-1-carboxylate
SMILESO=C(COC(=O)[C@@H]1CC=CCC1)Nc1ccc2c(c1)OC1(CCCCC1)O2
InChIInChI=1S/C21H25NO5/c23-19(14-25-20(24)15-7-3-1-4-8-15)22-16-9-10-17-18(13-16)27-21(26-17)11-5-2-6-12-21/h1,3,9-10,13,15H,2,4-8,11-12,14H2,(H,22,23)/t15-/m1/s1
InChIKeySVRBIKXYRUOXGG-OAHLLOKOSA-N
MW371.43 g/mol
LogP3.96
Rot. Bonds4

About [2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] (1S)-cyclohex-3-ene-1-carboxylate

[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] (1S)-cyclohex-3-ene-1-carboxylate (PubChem CID 9487753) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is [2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] (1S)-cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] (1S)-cyclohex-3-ene-1-carboxylate
PubChem CID9487753
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] (1S)-cyclohex-3-ene-1-carboxylate
SMILESO=C(COC(=O)[C@@H]1CC=CCC1)Nc1ccc2c(c1)OC1(CCCCC1)O2
InChIInChI=1S/C21H25NO5/c23-19(14-25-20(24)15-7-3-1-4-8-15)22-16-9-10-17-18(13-16)27-21(26-17)11-5-2-6-12-21/h1,3,9-10,13,15H,2,4-8,11-12,14H2,(H,22,23)/t15-/m1/s1
InChIKeySVRBIKXYRUOXGG-OAHLLOKOSA-N
XLogP3.96
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7932098
cis-[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 7518755
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] cyclohexanecarboxylate
CID 2577705
[2-(3,4-difluoroanilino)-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7932619
[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] 3-phenylpropanoate
CID 7516902
[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 2-(1,1-dioxothiolan-3-yl)acetate
CID 55405618
[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] 2-(4-fluorophenoxy)acetate
CID 9458342
2-ethoxy-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide
CID 78785716
[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] 2,4-dihydroxybenzoate
CID 7522782
[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] 1H-pyrrole-2-carboxylate
CID 8550641
[2-(4-bromo-3-methylanilino)-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 7932624
N-[3-oxo-3-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)propyl]cyclopentanecarboxamide
CID 39928678

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] (1S)-cyclohex-3-ene-1-carboxylate?
The IUPAC name of [2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] (1S)-cyclohex-3-ene-1-carboxylate (CID 9487753) is [2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] (1S)-cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for [2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] (1S)-cyclohex-3-ene-1-carboxylate?
The canonical SMILES for [2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] (1S)-cyclohex-3-ene-1-carboxylate is O=C(COC(=O)[C@@H]1CC=CCC1)Nc1ccc2c(c1)OC1(CCCCC1)O2.
What is the InChIKey of [2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] (1S)-cyclohex-3-ene-1-carboxylate?
The InChIKey is SVRBIKXYRUOXGG-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H25NO5/c23-19(14-25-20(24)15-7-3-1-4-8-15)22-16-9-10-17-18(13-16)27-21(26-17)11-5-2-6-12-21/h1,3,9-10,13,15H,2,4-8,11-12,14H2,(H,22,23)/t15-/m1/s1.
What are the key properties of [2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] (1S)-cyclohex-3-ene-1-carboxylate?
[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] (1S)-cyclohex-3-ene-1-carboxylate has a molecular weight of 371.43 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] (1S)-cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 9487753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).