[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 2-chloropyridine-4-carboxylate

C19H17ClN2O5 — CID 33240471

IUPAC[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 2-chloropyridine-4-carboxylate
SMILESO=C(COC(=O)c1ccnc(Cl)c1)Nc1ccc2c(c1)OC1(CCCC1)O2
InChIInChI=1S/C19H17ClN2O5/c20-16-9-12(5-8-21-16)18(24)25-11-17(23)22-13-3-4-14-15(10-13)27-19(26-14)6-1-2-7-19/h3-5,8-10H,1-2,6-7,11H2,(H,22,23)
InChIKeyMFHHOIGBKVAHES-UHFFFAOYSA-N
MW388.81 g/mol
LogP3.57
Rot. Bonds4

About [2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 2-chloropyridine-4-carboxylate

[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 2-chloropyridine-4-carboxylate (PubChem CID 33240471) has the molecular formula C19H17ClN2O5 and a molecular weight of 388.81 g/mol. Its IUPAC name is [2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 2-chloropyridine-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 2-chloropyridine-4-carboxylate
PubChem CID33240471
Molecular FormulaC19H17ClN2O5
Molecular Weight388.81 g/mol
Exact Mass388.08
IUPAC Name[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 2-chloropyridine-4-carboxylate
SMILESO=C(COC(=O)c1ccnc(Cl)c1)Nc1ccc2c(c1)OC1(CCCC1)O2
InChIInChI=1S/C19H17ClN2O5/c20-16-9-12(5-8-21-16)18(24)25-11-17(23)22-13-3-4-14-15(10-13)27-19(26-14)6-1-2-7-19/h3-5,8-10H,1-2,6-7,11H2,(H,22,23)
InChIKeyMFHHOIGBKVAHES-UHFFFAOYSA-N
XLogP3.57
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.81
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[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] 4-chloro-3-sulfamoylbenzoate
CID 16558786
[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-oxo-2-(4-sulfamoylanilino)ethyl] 2-chloropyridine-4-carboxylate
CID 24524541
2-ethoxy-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide
CID 78785716
2-(2,4-dichlorophenoxy)-N-spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylacetamide
CID 7516874
[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] 4-ethylthiadiazole-5-carboxylate
CID 8536128
cis-[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 7518755
[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] 2-(4-fluorophenoxy)acetate
CID 9458342
2-chloro-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)pyridine-4-carboxamide
CID 60776316

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 2-chloropyridine-4-carboxylate?
The IUPAC name of [2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 2-chloropyridine-4-carboxylate (CID 33240471) is [2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 2-chloropyridine-4-carboxylate.
What is the SMILES notation for [2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 2-chloropyridine-4-carboxylate?
The canonical SMILES for [2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 2-chloropyridine-4-carboxylate is O=C(COC(=O)c1ccnc(Cl)c1)Nc1ccc2c(c1)OC1(CCCC1)O2.
What is the InChIKey of [2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 2-chloropyridine-4-carboxylate?
The InChIKey is MFHHOIGBKVAHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O5/c20-16-9-12(5-8-21-16)18(24)25-11-17(23)22-13-3-4-14-15(10-13)27-19(26-14)6-1-2-7-19/h3-5,8-10H,1-2,6-7,11H2,(H,22,23).
What are the key properties of [2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 2-chloropyridine-4-carboxylate?
[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 2-chloropyridine-4-carboxylate has a molecular weight of 388.81 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 2-chloropyridine-4-carboxylate is sourced from PubChem (CID 33240471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).