[2-[4-(cyanomethyl)anilino]-2-oxoethyl] (2R)-oxolane-2-carboxylate

C15H16N2O4 — CID 8951795

IUPAC[2-[4-(cyanomethyl)anilino]-2-oxoethyl] (2R)-oxolane-2-carboxylate
SMILESN#CCc1ccc(NC(=O)COC(=O)[C@H]2CCCO2)cc1
InChIInChI=1S/C15H16N2O4/c16-8-7-11-3-5-12(6-4-11)17-14(18)10-21-15(19)13-2-1-9-20-13/h3-6,13H,1-2,7,9-10H2,(H,17,18)/t13-/m1/s1
InChIKeyGXQUXHXERUVTHZ-CYBMUJFWSA-N
MW288.30 g/mol
LogP1.41
Rot. Bonds5

About [2-[4-(cyanomethyl)anilino]-2-oxoethyl] (2R)-oxolane-2-carboxylate

[2-[4-(cyanomethyl)anilino]-2-oxoethyl] (2R)-oxolane-2-carboxylate (PubChem CID 8951795) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is [2-[4-(cyanomethyl)anilino]-2-oxoethyl] (2R)-oxolane-2-carboxylate.

Molecular Properties

Compound Name[2-[4-(cyanomethyl)anilino]-2-oxoethyl] (2R)-oxolane-2-carboxylate
PubChem CID8951795
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name[2-[4-(cyanomethyl)anilino]-2-oxoethyl] (2R)-oxolane-2-carboxylate
SMILESN#CCc1ccc(NC(=O)COC(=O)[C@H]2CCCO2)cc1
InChIInChI=1S/C15H16N2O4/c16-8-7-11-3-5-12(6-4-11)17-14(18)10-21-15(19)13-2-1-9-20-13/h3-6,13H,1-2,7,9-10H2,(H,17,18)/t13-/m1/s1
InChIKeyGXQUXHXERUVTHZ-CYBMUJFWSA-N
XLogP1.41
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] oxolane-2-carboxylate
CID 78625388
[2-[4-(azepan-1-yl)anilino]-2-oxoethyl] (2R)-oxolane-2-carboxylate
CID 8808206
[2-(3,5-dichloroanilino)-2-oxoethyl] (2S)-oxolane-2-carboxylate
CID 725051
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-methylpropanoate
CID 8860626
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 8938666
N-[4-(cyanomethyl)phenyl]-4-(oxolan-2-ylmethoxy)benzamide
CID 78811024
2-cyano-N-[4-(cyanomethyl)phenyl]acetamide
CID 10655606
2-[2-[4-(cyanomethyl)anilino]-2-oxoethoxy]acetic acid
CID 2811968
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 8872463
[2-[2-(4-nitroanilino)ethylamino]-2-oxoethyl] (2R)-oxolane-2-carboxylate
CID 8808226
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
CID 8871895
[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] oxolane-2-carboxylate
CID 47004261

Frequently Asked Questions

What is the IUPAC name of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] (2R)-oxolane-2-carboxylate?
The IUPAC name of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] (2R)-oxolane-2-carboxylate (CID 8951795) is [2-[4-(cyanomethyl)anilino]-2-oxoethyl] (2R)-oxolane-2-carboxylate.
What is the SMILES notation for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] (2R)-oxolane-2-carboxylate?
The canonical SMILES for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] (2R)-oxolane-2-carboxylate is N#CCc1ccc(NC(=O)COC(=O)[C@H]2CCCO2)cc1.
What is the InChIKey of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] (2R)-oxolane-2-carboxylate?
The InChIKey is GXQUXHXERUVTHZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H16N2O4/c16-8-7-11-3-5-12(6-4-11)17-14(18)10-21-15(19)13-2-1-9-20-13/h3-6,13H,1-2,7,9-10H2,(H,17,18)/t13-/m1/s1.
What are the key properties of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] (2R)-oxolane-2-carboxylate?
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] (2R)-oxolane-2-carboxylate has a molecular weight of 288.30 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] (2R)-oxolane-2-carboxylate is sourced from PubChem (CID 8951795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).