3-cyano-N-[2-(1H-pyrrol-2-yl)ethyl]oxetane-3-carboxamide

C11H13N3O2 — CID 115184815

IUPAC3-cyano-N-[2-(1H-pyrrol-2-yl)ethyl]oxetane-3-carboxamide
SMILESN#CC1(C(=O)NCCc2ccc[nH]2)COC1
InChIInChI=1S/C11H13N3O2/c12-6-11(7-16-8-11)10(15)14-5-3-9-2-1-4-13-9/h1-2,4,13H,3,5,7-8H2,(H,14,15)
InChIKeyMGLWTYZESQAGEA-UHFFFAOYSA-N
MW219.24 g/mol
LogP0.21
Rot. Bonds4

About 3-cyano-N-[2-(1H-pyrrol-2-yl)ethyl]oxetane-3-carboxamide

3-cyano-N-[2-(1H-pyrrol-2-yl)ethyl]oxetane-3-carboxamide (PubChem CID 115184815) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is 3-cyano-N-[2-(1H-pyrrol-2-yl)ethyl]oxetane-3-carboxamide.

Molecular Properties

Compound Name3-cyano-N-[2-(1H-pyrrol-2-yl)ethyl]oxetane-3-carboxamide
PubChem CID115184815
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Name3-cyano-N-[2-(1H-pyrrol-2-yl)ethyl]oxetane-3-carboxamide
SMILESN#CC1(C(=O)NCCc2ccc[nH]2)COC1
InChIInChI=1S/C11H13N3O2/c12-6-11(7-16-8-11)10(15)14-5-3-9-2-1-4-13-9/h1-2,4,13H,3,5,7-8H2,(H,14,15)
InChIKeyMGLWTYZESQAGEA-UHFFFAOYSA-N
XLogP0.21
TPSA77.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-cyano-N-(2-pyridin-3-ylethyl)oxetane-3-carboxamide
CID 115184826
3-cyano-N-[2-(3,4-difluorophenyl)ethyl]oxetane-3-carboxamide
CID 115184813
N-[2-(1H-pyrrol-2-yl)ethyl]prop-2-ynamide
CID 130684110
2-oxo-N-[2-(1H-pyrrol-2-yl)ethyl]acetamide
CID 115166553
3-cyano-N-[(3,4-dimethylphenyl)methyl]oxetane-3-carboxamide
CID 115184692
3-oxo-3-[2-(1H-pyrrol-2-yl)ethylamino]propanoic acid
CID 115163534
3-chloro-N-[2-(1H-pyrrol-2-yl)ethyl]propanamide
CID 115162633
2-[2-(1H-pyrrol-2-yl)ethylamino]acetic acid
CID 83635683
1-cyano-N-[2-(furan-2-yl)ethyl]cyclobutane-1-carboxamide
CID 78994732
1-cyano-N-(2-thiophen-2-ylethyl)cyclobutane-1-carboxamide
CID 78994707
3-amino-4-oxo-4-[2-(1H-pyrrol-2-yl)ethylamino]butanoic acid
CID 115181331
3-amino-N-[2-(1H-pyrrol-2-yl)ethyl]cyclobutane-1-carboxamide
CID 115161673

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[2-(1H-pyrrol-2-yl)ethyl]oxetane-3-carboxamide?
The IUPAC name of 3-cyano-N-[2-(1H-pyrrol-2-yl)ethyl]oxetane-3-carboxamide (CID 115184815) is 3-cyano-N-[2-(1H-pyrrol-2-yl)ethyl]oxetane-3-carboxamide.
What is the SMILES notation for 3-cyano-N-[2-(1H-pyrrol-2-yl)ethyl]oxetane-3-carboxamide?
The canonical SMILES for 3-cyano-N-[2-(1H-pyrrol-2-yl)ethyl]oxetane-3-carboxamide is N#CC1(C(=O)NCCc2ccc[nH]2)COC1.
What is the InChIKey of 3-cyano-N-[2-(1H-pyrrol-2-yl)ethyl]oxetane-3-carboxamide?
The InChIKey is MGLWTYZESQAGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2/c12-6-11(7-16-8-11)10(15)14-5-3-9-2-1-4-13-9/h1-2,4,13H,3,5,7-8H2,(H,14,15).
What are the key properties of 3-cyano-N-[2-(1H-pyrrol-2-yl)ethyl]oxetane-3-carboxamide?
3-cyano-N-[2-(1H-pyrrol-2-yl)ethyl]oxetane-3-carboxamide has a molecular weight of 219.24 g/mol, XLogP of 0.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[2-(1H-pyrrol-2-yl)ethyl]oxetane-3-carboxamide is sourced from PubChem (CID 115184815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).