cis-[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate

C19H23NO5 — CID 7518755

IUPACcis-[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
SMILESC[C@@H]1C[C@@H]1C(=O)OCC(=O)Nc1ccc2c(c1)OC1(CCCCC1)O2
InChIInChI=1S/C19H23NO5/c1-12-9-14(12)18(22)23-11-17(21)20-13-5-6-15-16(10-13)25-19(24-15)7-3-2-4-8-19/h5-6,10,12,14H,2-4,7-9,11H2,1H3,(H,20,21)/t12-,14+/m1/s1
InChIKeyJGLIWQQVCXAUSU-OCCSQVGLSA-N
MW345.40 g/mol
LogP3.26
Rot. Bonds4

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

cis-[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate (PubChem CID 7518755) has the molecular formula C19H23NO5 and a molecular weight of 345.40 g/mol. Its IUPAC name is cis-[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
PubChem CID7518755
Molecular FormulaC19H23NO5
Molecular Weight345.40 g/mol
Exact Mass345.16
IUPAC Namecis-[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
SMILESC[C@@H]1C[C@@H]1C(=O)OCC(=O)Nc1ccc2c(c1)OC1(CCCCC1)O2
InChIInChI=1S/C19H23NO5/c1-12-9-14(12)18(22)23-11-17(21)20-13-5-6-15-16(10-13)25-19(24-15)7-3-2-4-8-19/h5-6,10,12,14H,2-4,7-9,11H2,1H3,(H,20,21)/t12-,14+/m1/s1
InChIKeyJGLIWQQVCXAUSU-OCCSQVGLSA-N
XLogP3.26
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] (1S)-cyclohex-3-ene-1-carboxylate
CID 9487753
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] 1H-pyrrole-2-carboxylate
CID 8550641
[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'-cyclohexane]-5-ylamino)ethyl] 2,4-dihydroxybenzoate
CID 7522782
2-(methylamino)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide
CID 120703453
[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 3-hydroxy-4-methylbenzoate
CID 33282498
[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] 2-(4-fluorophenoxy)acetate
CID 9458342
[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 5-fluoro-2-methylbenzoate
CID 37237440
[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] 2-(2,3-dimethylphenoxy)acetate
CID 7522603
2-(3,4-dimethylphenoxy)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide
CID 26173911
[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 2-(1,1-dioxothiolan-3-yl)acetate
CID 55405618

Frequently Asked Questions

What is the IUPAC name of cis-[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate?
The IUPAC name of cis-[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate (CID 7518755) is cis-[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate.
What is the SMILES notation for cis-[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate?
The canonical SMILES for cis-[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate is C[C@@H]1C[C@@H]1C(=O)OCC(=O)Nc1ccc2c(c1)OC1(CCCCC1)O2.
What is the InChIKey of cis-[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate?
The InChIKey is JGLIWQQVCXAUSU-OCCSQVGLSA-N. The full InChI is InChI=1S/C19H23NO5/c1-12-9-14(12)18(22)23-11-17(21)20-13-5-6-15-16(10-13)25-19(24-15)7-3-2-4-8-19/h5-6,10,12,14H,2-4,7-9,11H2,1H3,(H,20,21)/t12-,14+/m1/s1.
What are the key properties of cis-[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate?
cis-[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate has a molecular weight of 345.40 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 7518755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).