ethyl 1-[2-(azepan-1-yl)-2-oxoethyl]pyrrole-2-carboxylate

C15H22N2O3 — CID 102604458

IUPACethyl 1-[2-(azepan-1-yl)-2-oxoethyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1cccn1CC(=O)N1CCCCCC1
InChIInChI=1S/C15H22N2O3/c1-2-20-15(19)13-8-7-11-17(13)12-14(18)16-9-5-3-4-6-10-16/h7-8,11H,2-6,9-10,12H2,1H3
InChIKeyPDFRSNFEYJBIPQ-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.07
Rot. Bonds4

About ethyl 1-[2-(azepan-1-yl)-2-oxoethyl]pyrrole-2-carboxylate

ethyl 1-[2-(azepan-1-yl)-2-oxoethyl]pyrrole-2-carboxylate (PubChem CID 102604458) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is ethyl 1-[2-(azepan-1-yl)-2-oxoethyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(azepan-1-yl)-2-oxoethyl]pyrrole-2-carboxylate
PubChem CID102604458
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Nameethyl 1-[2-(azepan-1-yl)-2-oxoethyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1cccn1CC(=O)N1CCCCCC1
InChIInChI=1S/C15H22N2O3/c1-2-20-15(19)13-8-7-11-17(13)12-14(18)16-9-5-3-4-6-10-16/h7-8,11H,2-6,9-10,12H2,1H3
InChIKeyPDFRSNFEYJBIPQ-UHFFFAOYSA-N
XLogP2.07
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-(cyclopentylmethyl)pyrrole-2-carboxylate
CID 105422013
ethyl 1-[2-(cyclopenten-1-yl)-2-oxoethyl]pyrrole-2-carboxylate
CID 126620034
ethyl 1-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]pyrrole-2-carboxylate
CID 105421898
3-bromo-1-(2-oxo-2-piperidin-1-ylethyl)pyridin-2-one
CID 114760810
2-[2-(ethylaminomethyl)pyrrol-1-yl]-1-piperidin-1-ylethanone
CID 66403516
ethyl 1-[(2,6-dichlorophenyl)methyl]pyrrole-2-carboxylate
CID 105422030
ethyl 4-[2-(azepan-1-yl)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate
CID 1438890
ethyl 1-[2-(2-oxo-1-pyridinyl)acetyl]piperidine-4-carboxylate
CID 78791788
ethyl 1-(2-methylbutyl)pyrrole-2-carboxylate
CID 102604439
ethyl 1-[(5-methylfuran-2-yl)methyl]pyrrole-2-carboxylate
CID 105421966
5-(2-ethoxycarbonylpyrrol-1-yl)pentanoic acid
CID 83793284
ethyl 1-[[4-(aminomethyl)phenyl]methyl]pyrrole-2-carboxylate
CID 71537103

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(azepan-1-yl)-2-oxoethyl]pyrrole-2-carboxylate?
The IUPAC name of ethyl 1-[2-(azepan-1-yl)-2-oxoethyl]pyrrole-2-carboxylate (CID 102604458) is ethyl 1-[2-(azepan-1-yl)-2-oxoethyl]pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-[2-(azepan-1-yl)-2-oxoethyl]pyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-[2-(azepan-1-yl)-2-oxoethyl]pyrrole-2-carboxylate is CCOC(=O)c1cccn1CC(=O)N1CCCCCC1.
What is the InChIKey of ethyl 1-[2-(azepan-1-yl)-2-oxoethyl]pyrrole-2-carboxylate?
The InChIKey is PDFRSNFEYJBIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-2-20-15(19)13-8-7-11-17(13)12-14(18)16-9-5-3-4-6-10-16/h7-8,11H,2-6,9-10,12H2,1H3.
What are the key properties of ethyl 1-[2-(azepan-1-yl)-2-oxoethyl]pyrrole-2-carboxylate?
ethyl 1-[2-(azepan-1-yl)-2-oxoethyl]pyrrole-2-carboxylate has a molecular weight of 278.35 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(azepan-1-yl)-2-oxoethyl]pyrrole-2-carboxylate is sourced from PubChem (CID 102604458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).