1-[3-(aminomethyl)pyrrolidin-1-yl]-2-ethoxyethanone

C9H18N2O2 — CID 62062666

IUPAC1-[3-(aminomethyl)pyrrolidin-1-yl]-2-ethoxyethanone
SMILESCCOCC(=O)N1CCC(CN)C1
InChIInChI=1S/C9H18N2O2/c1-2-13-7-9(12)11-4-3-8(5-10)6-11/h8H,2-7,10H2,1H3
InChIKeyAUXIRANYDMFNDK-UHFFFAOYSA-N
MW186.25 g/mol
LogP-0.17
Rot. Bonds4

About 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-ethoxyethanone

1-[3-(aminomethyl)pyrrolidin-1-yl]-2-ethoxyethanone (PubChem CID 62062666) has the molecular formula C9H18N2O2 and a molecular weight of 186.25 g/mol. Its IUPAC name is 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-ethoxyethanone.

Molecular Properties

Compound Name1-[3-(aminomethyl)pyrrolidin-1-yl]-2-ethoxyethanone
PubChem CID62062666
Molecular FormulaC9H18N2O2
Molecular Weight186.25 g/mol
Exact Mass186.14
IUPAC Name1-[3-(aminomethyl)pyrrolidin-1-yl]-2-ethoxyethanone
SMILESCCOCC(=O)N1CCC(CN)C1
InChIInChI=1S/C9H18N2O2/c1-2-13-7-9(12)11-4-3-8(5-10)6-11/h8H,2-7,10H2,1H3
InChIKeyAUXIRANYDMFNDK-UHFFFAOYSA-N
XLogP-0.17
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-ethoxyethanone?
The IUPAC name of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-ethoxyethanone (CID 62062666) is 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-ethoxyethanone.
What is the SMILES notation for 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-ethoxyethanone?
The canonical SMILES for 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-ethoxyethanone is CCOCC(=O)N1CCC(CN)C1.
What is the InChIKey of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-ethoxyethanone?
The InChIKey is AUXIRANYDMFNDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2/c1-2-13-7-9(12)11-4-3-8(5-10)6-11/h8H,2-7,10H2,1H3.
What are the key properties of 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-ethoxyethanone?
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-ethoxyethanone has a molecular weight of 186.25 g/mol, XLogP of -0.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)pyrrolidin-1-yl]-2-ethoxyethanone is sourced from PubChem (CID 62062666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).