2-(2-oxoazepan-1-yl)ethyl 5-cyano-1H-pyrrole-3-carboxylate

C14H17N3O3 — CID 86784160

IUPAC2-(2-oxoazepan-1-yl)ethyl 5-cyano-1H-pyrrole-3-carboxylate
SMILESN#Cc1cc(C(=O)OCCN2CCCCCC2=O)c[nH]1
InChIInChI=1S/C14H17N3O3/c15-9-12-8-11(10-16-12)14(19)20-7-6-17-5-3-1-2-4-13(17)18/h8,10,16H,1-7H2
InChIKeyXFXIIEFOGBRWQX-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.45
Rot. Bonds4

About 2-(2-oxoazepan-1-yl)ethyl 5-cyano-1H-pyrrole-3-carboxylate

2-(2-oxoazepan-1-yl)ethyl 5-cyano-1H-pyrrole-3-carboxylate (PubChem CID 86784160) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 2-(2-oxoazepan-1-yl)ethyl 5-cyano-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Name2-(2-oxoazepan-1-yl)ethyl 5-cyano-1H-pyrrole-3-carboxylate
PubChem CID86784160
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name2-(2-oxoazepan-1-yl)ethyl 5-cyano-1H-pyrrole-3-carboxylate
SMILESN#Cc1cc(C(=O)OCCN2CCCCCC2=O)c[nH]1
InChIInChI=1S/C14H17N3O3/c15-9-12-8-11(10-16-12)14(19)20-7-6-17-5-3-1-2-4-13(17)18/h8,10,16H,1-7H2
InChIKeyXFXIIEFOGBRWQX-UHFFFAOYSA-N
XLogP1.45
TPSA86.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-oxopyrrolidin-1-yl)ethyl 4-tert-butylbenzoate
CID 2375129
2-(2-oxopyrrolidin-1-yl)ethyl 5-cyclohexyl-1H-pyrazole-3-carboxylate
CID 75433636
2-(2-oxoazepan-1-yl)ethyl 4-methyl-1,3-thiazole-5-carboxylate
CID 71988147
2-(2-oxopyrrolidin-1-yl)ethyl carbamate
CID 118350046
5-(2-oxopiperidin-1-yl)pentanenitrile
CID 11412726
acetic acid;2-(2-oxoazepan-1-yl)ethyl (Z)-but-2-enoate
CID 145315243
2-(2-oxopyrrolidin-1-yl)ethyl 2,3,4,5-tetrafluorobenzoate
CID 2420777
3-(2-oxopiperidin-1-yl)propyl 1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxylate
CID 91652121
3-[2-(2-oxoazocan-1-yl)ethoxy]benzonitrile
CID 43289123
1-[3-[4-(2-oxopiperidin-1-yl)butoxy]propyl]azepan-2-one
CID 67613855
1-[4-[4-(2-oxoazepan-1-yl)butoxy]butyl]azepan-2-one;1-[3-[3-(2-oxoazepan-1-yl)propoxy]propyl]azepan-2-one;1-[4-[4-(2-oxopiperidin-1-yl)butoxy]butyl]piperidin-2-one
CID 159014559
1-[3-[3-(2-oxopiperidin-1-yl)propoxy]propyl]azepan-2-one
CID 67617562

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxoazepan-1-yl)ethyl 5-cyano-1H-pyrrole-3-carboxylate?
The IUPAC name of 2-(2-oxoazepan-1-yl)ethyl 5-cyano-1H-pyrrole-3-carboxylate (CID 86784160) is 2-(2-oxoazepan-1-yl)ethyl 5-cyano-1H-pyrrole-3-carboxylate.
What is the SMILES notation for 2-(2-oxoazepan-1-yl)ethyl 5-cyano-1H-pyrrole-3-carboxylate?
The canonical SMILES for 2-(2-oxoazepan-1-yl)ethyl 5-cyano-1H-pyrrole-3-carboxylate is N#Cc1cc(C(=O)OCCN2CCCCCC2=O)c[nH]1.
What is the InChIKey of 2-(2-oxoazepan-1-yl)ethyl 5-cyano-1H-pyrrole-3-carboxylate?
The InChIKey is XFXIIEFOGBRWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c15-9-12-8-11(10-16-12)14(19)20-7-6-17-5-3-1-2-4-13(17)18/h8,10,16H,1-7H2.
What are the key properties of 2-(2-oxoazepan-1-yl)ethyl 5-cyano-1H-pyrrole-3-carboxylate?
2-(2-oxoazepan-1-yl)ethyl 5-cyano-1H-pyrrole-3-carboxylate has a molecular weight of 275.31 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxoazepan-1-yl)ethyl 5-cyano-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 86784160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).