ethyl 2-(aminomethyl)-3-methylpyrrolidine-1-carboxylate

C9H18N2O2 — CID 102783652

IUPACethyl 2-(aminomethyl)-3-methylpyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CCC(C)C1CN
InChIInChI=1S/C9H18N2O2/c1-3-13-9(12)11-5-4-7(2)8(11)6-10/h7-8H,3-6,10H2,1-2H3
InChIKeyLFROZEQYAKRDDC-UHFFFAOYSA-N
MW186.25 g/mol
LogP0.81
Rot. Bonds2

About ethyl 2-(aminomethyl)-3-methylpyrrolidine-1-carboxylate

ethyl 2-(aminomethyl)-3-methylpyrrolidine-1-carboxylate (PubChem CID 102783652) has the molecular formula C9H18N2O2 and a molecular weight of 186.25 g/mol. Its IUPAC name is ethyl 2-(aminomethyl)-3-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-(aminomethyl)-3-methylpyrrolidine-1-carboxylate
PubChem CID102783652
Molecular FormulaC9H18N2O2
Molecular Weight186.25 g/mol
Exact Mass186.14
IUPAC Nameethyl 2-(aminomethyl)-3-methylpyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CCC(C)C1CN
InChIInChI=1S/C9H18N2O2/c1-3-13-9(12)11-5-4-7(2)8(11)6-10/h7-8H,3-6,10H2,1-2H3
InChIKeyLFROZEQYAKRDDC-UHFFFAOYSA-N
XLogP0.81
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(aminomethyl)-3-methylpyrrolidine-1-carboxylate?
The IUPAC name of ethyl 2-(aminomethyl)-3-methylpyrrolidine-1-carboxylate (CID 102783652) is ethyl 2-(aminomethyl)-3-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for ethyl 2-(aminomethyl)-3-methylpyrrolidine-1-carboxylate?
The canonical SMILES for ethyl 2-(aminomethyl)-3-methylpyrrolidine-1-carboxylate is CCOC(=O)N1CCC(C)C1CN.
What is the InChIKey of ethyl 2-(aminomethyl)-3-methylpyrrolidine-1-carboxylate?
The InChIKey is LFROZEQYAKRDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2/c1-3-13-9(12)11-5-4-7(2)8(11)6-10/h7-8H,3-6,10H2,1-2H3.
What are the key properties of ethyl 2-(aminomethyl)-3-methylpyrrolidine-1-carboxylate?
ethyl 2-(aminomethyl)-3-methylpyrrolidine-1-carboxylate has a molecular weight of 186.25 g/mol, XLogP of 0.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(aminomethyl)-3-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 102783652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).