[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3,4-dihydro-2H-chromene-3-carboxylate

C18H20N2O4 — CID 46639086

IUPAC[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3,4-dihydro-2H-chromene-3-carboxylate
SMILESN#CC1(NC(=O)COC(=O)C2COc3ccccc3C2)CCCC1
InChIInChI=1S/C18H20N2O4/c19-12-18(7-3-4-8-18)20-16(21)11-24-17(22)14-9-13-5-1-2-6-15(13)23-10-14/h1-2,5-6,14H,3-4,7-11H2,(H,20,21)
InChIKeyUIWNQGXUYCFBIW-UHFFFAOYSA-N
MW328.37 g/mol
LogP1.73
Rot. Bonds4

About [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3,4-dihydro-2H-chromene-3-carboxylate

[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3,4-dihydro-2H-chromene-3-carboxylate (PubChem CID 46639086) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3,4-dihydro-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3,4-dihydro-2H-chromene-3-carboxylate
PubChem CID46639086
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3,4-dihydro-2H-chromene-3-carboxylate
SMILESN#CC1(NC(=O)COC(=O)C2COc3ccccc3C2)CCCC1
InChIInChI=1S/C18H20N2O4/c19-12-18(7-3-4-8-18)20-16(21)11-24-17(22)14-9-13-5-1-2-6-15(13)23-10-14/h1-2,5-6,14H,3-4,7-11H2,(H,20,21)
InChIKeyUIWNQGXUYCFBIW-UHFFFAOYSA-N
XLogP1.73
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-cyanocyclohexyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 60704683
[2-oxo-2-[(1-phenylcyclobutyl)amino]ethyl] (3R)-3,4-dihydro-2H-chromene-3-carboxylate
CID 94870978
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (3R)-3,4-dihydro-2H-chromene-3-carboxylate
CID 9381686
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] cyclopentanecarboxylate
CID 7717691
(2-cyanophenyl)methyl 3,4-dihydro-2H-chromene-3-carboxylate
CID 42920781
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3,4-dihydro-2H-chromene-3-carboxylate
CID 46638794
propyl 3,4-dihydro-2H-chromene-3-carboxylate
CID 60731106
cyclohexylmethyl 3,4-dihydro-2H-chromene-3-carboxylate
CID 55429666
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 7401421
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 7253169
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 1-(2-methylbenzoyl)piperidine-4-carboxylate
CID 7739976
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2S)-2-hydroxy-2-phenylacetate
CID 7834274

Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3,4-dihydro-2H-chromene-3-carboxylate?
The IUPAC name of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3,4-dihydro-2H-chromene-3-carboxylate (CID 46639086) is [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3,4-dihydro-2H-chromene-3-carboxylate.
What is the SMILES notation for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3,4-dihydro-2H-chromene-3-carboxylate?
The canonical SMILES for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3,4-dihydro-2H-chromene-3-carboxylate is N#CC1(NC(=O)COC(=O)C2COc3ccccc3C2)CCCC1.
What is the InChIKey of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3,4-dihydro-2H-chromene-3-carboxylate?
The InChIKey is UIWNQGXUYCFBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4/c19-12-18(7-3-4-8-18)20-16(21)11-24-17(22)14-9-13-5-1-2-6-15(13)23-10-14/h1-2,5-6,14H,3-4,7-11H2,(H,20,21).
What are the key properties of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3,4-dihydro-2H-chromene-3-carboxylate?
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3,4-dihydro-2H-chromene-3-carboxylate has a molecular weight of 328.37 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3,4-dihydro-2H-chromene-3-carboxylate is sourced from PubChem (CID 46639086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).