ethyl 2-amino-1-cyano-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxylate

C13H17N3O2 — CID 741282

IUPACethyl 2-amino-1-cyano-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxylate
SMILESCCOC(=O)c1c(N)c(C#N)c2n1CCCCC2
InChIInChI=1S/C13H17N3O2/c1-2-18-13(17)12-11(15)9(8-14)10-6-4-3-5-7-16(10)12/h2-7,15H2,1H3
InChIKeyGOBOLQOWNZUPJU-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.85
Rot. Bonds2

About ethyl 2-amino-1-cyano-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxylate

ethyl 2-amino-1-cyano-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxylate (PubChem CID 741282) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is ethyl 2-amino-1-cyano-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-1-cyano-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxylate
PubChem CID741282
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Nameethyl 2-amino-1-cyano-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxylate
SMILESCCOC(=O)c1c(N)c(C#N)c2n1CCCCC2
InChIInChI=1S/C13H17N3O2/c1-2-18-13(17)12-11(15)9(8-14)10-6-4-3-5-7-16(10)12/h2-7,15H2,1H3
InChIKeyGOBOLQOWNZUPJU-UHFFFAOYSA-N
XLogP1.85
TPSA81.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-1-cyano-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxylate?
The IUPAC name of ethyl 2-amino-1-cyano-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxylate (CID 741282) is ethyl 2-amino-1-cyano-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-1-cyano-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxylate?
The canonical SMILES for ethyl 2-amino-1-cyano-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxylate is CCOC(=O)c1c(N)c(C#N)c2n1CCCCC2.
What is the InChIKey of ethyl 2-amino-1-cyano-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxylate?
The InChIKey is GOBOLQOWNZUPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-2-18-13(17)12-11(15)9(8-14)10-6-4-3-5-7-16(10)12/h2-7,15H2,1H3.
What are the key properties of ethyl 2-amino-1-cyano-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxylate?
ethyl 2-amino-1-cyano-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxylate has a molecular weight of 247.30 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-1-cyano-6,7,8,9-tetrahydro-5H-pyrrolo[1,2-a]azepine-3-carboxylate is sourced from PubChem (CID 741282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).