benzyl 3-(2-aminoethyl)pyrrolidine-1-carboxylate

C14H20N2O2 — CID 2756422

IUPACbenzyl 3-(2-aminoethyl)pyrrolidine-1-carboxylate
SMILESNCCC1CCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C14H20N2O2/c15-8-6-12-7-9-16(10-12)14(17)18-11-13-4-2-1-3-5-13/h1-5,12H,6-11,15H2
InChIKeyZKELBKKCCWEFAG-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.99
Rot. Bonds4

About benzyl 3-(2-aminoethyl)pyrrolidine-1-carboxylate

benzyl 3-(2-aminoethyl)pyrrolidine-1-carboxylate (PubChem CID 2756422) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is benzyl 3-(2-aminoethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(2-aminoethyl)pyrrolidine-1-carboxylate
PubChem CID2756422
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Namebenzyl 3-(2-aminoethyl)pyrrolidine-1-carboxylate
SMILESNCCC1CCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C14H20N2O2/c15-8-6-12-7-9-16(10-12)14(17)18-11-13-4-2-1-3-5-13/h1-5,12H,6-11,15H2
InChIKeyZKELBKKCCWEFAG-UHFFFAOYSA-N
XLogP1.99
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-(2-aminoethyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 3-(2-aminoethyl)pyrrolidine-1-carboxylate (CID 2756422) is benzyl 3-(2-aminoethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 3-(2-aminoethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 3-(2-aminoethyl)pyrrolidine-1-carboxylate is NCCC1CCN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl 3-(2-aminoethyl)pyrrolidine-1-carboxylate?
The InChIKey is ZKELBKKCCWEFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c15-8-6-12-7-9-16(10-12)14(17)18-11-13-4-2-1-3-5-13/h1-5,12H,6-11,15H2.
What are the key properties of benzyl 3-(2-aminoethyl)pyrrolidine-1-carboxylate?
benzyl 3-(2-aminoethyl)pyrrolidine-1-carboxylate has a molecular weight of 248.33 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(2-aminoethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 2756422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).