ethyl 3-pyrrolidin-1-ylpropanimidate

C9H18N2O — CID 55265986

IUPACethyl 3-pyrrolidin-1-ylpropanimidate
SMILES[H]/N=C(/CCN1CCCC1)OCC
InChIInChI=1S/C9H18N2O/c1-2-12-9(10)5-8-11-6-3-4-7-11/h10H,2-8H2,1H3/b10-9-
InChIKeyDMVVNHNNQYAHOJ-KTKRTIGZSA-N
MW170.26 g/mol
LogP1.49
Rot. Bonds4

About ethyl 3-pyrrolidin-1-ylpropanimidate

ethyl 3-pyrrolidin-1-ylpropanimidate (PubChem CID 55265986) has the molecular formula C9H18N2O and a molecular weight of 170.26 g/mol. Its IUPAC name is ethyl 3-pyrrolidin-1-ylpropanimidate.

Molecular Properties

Compound Nameethyl 3-pyrrolidin-1-ylpropanimidate
PubChem CID55265986
Molecular FormulaC9H18N2O
Molecular Weight170.26 g/mol
Exact Mass170.14
IUPAC Nameethyl 3-pyrrolidin-1-ylpropanimidate
SMILES[H]/N=C(/CCN1CCCC1)OCC
InChIInChI=1S/C9H18N2O/c1-2-12-9(10)5-8-11-6-3-4-7-11/h10H,2-8H2,1H3/b10-9-
InChIKeyDMVVNHNNQYAHOJ-KTKRTIGZSA-N
XLogP1.49
TPSA36.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.26
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-pyrrolidin-1-ylpropanimidate?
The IUPAC name of ethyl 3-pyrrolidin-1-ylpropanimidate (CID 55265986) is ethyl 3-pyrrolidin-1-ylpropanimidate.
What is the SMILES notation for ethyl 3-pyrrolidin-1-ylpropanimidate?
The canonical SMILES for ethyl 3-pyrrolidin-1-ylpropanimidate is [H]/N=C(/CCN1CCCC1)OCC.
What is the InChIKey of ethyl 3-pyrrolidin-1-ylpropanimidate?
The InChIKey is DMVVNHNNQYAHOJ-KTKRTIGZSA-N. The full InChI is InChI=1S/C9H18N2O/c1-2-12-9(10)5-8-11-6-3-4-7-11/h10H,2-8H2,1H3/b10-9-.
What are the key properties of ethyl 3-pyrrolidin-1-ylpropanimidate?
ethyl 3-pyrrolidin-1-ylpropanimidate has a molecular weight of 170.26 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-pyrrolidin-1-ylpropanimidate is sourced from PubChem (CID 55265986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).