benzyl N-(1-cyanopyrrolidin-3-yl)carbamate

C13H15N3O2 — CID 10198752

IUPACbenzyl N-(1-cyanopyrrolidin-3-yl)carbamate
SMILESN#CN1CCC(NC(=O)OCc2ccccc2)C1
InChIInChI=1S/C13H15N3O2/c14-10-16-7-6-12(8-16)15-13(17)18-9-11-4-2-1-3-5-11/h1-5,12H,6-9H2,(H,15,17)
InChIKeyYRVGOKKZUPVDNC-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.47
Rot. Bonds3

About benzyl N-(1-cyanopyrrolidin-3-yl)carbamate

benzyl N-(1-cyanopyrrolidin-3-yl)carbamate (PubChem CID 10198752) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is benzyl N-(1-cyanopyrrolidin-3-yl)carbamate.

Molecular Properties

Compound Namebenzyl N-(1-cyanopyrrolidin-3-yl)carbamate
PubChem CID10198752
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Namebenzyl N-(1-cyanopyrrolidin-3-yl)carbamate
SMILESN#CN1CCC(NC(=O)OCc2ccccc2)C1
InChIInChI=1S/C13H15N3O2/c14-10-16-7-6-12(8-16)15-13(17)18-9-11-4-2-1-3-5-11/h1-5,12H,6-9H2,(H,15,17)
InChIKeyYRVGOKKZUPVDNC-UHFFFAOYSA-N
XLogP1.47
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-(1-cyanopyrrolidin-3-yl)carbamate?
The IUPAC name of benzyl N-(1-cyanopyrrolidin-3-yl)carbamate (CID 10198752) is benzyl N-(1-cyanopyrrolidin-3-yl)carbamate.
What is the SMILES notation for benzyl N-(1-cyanopyrrolidin-3-yl)carbamate?
The canonical SMILES for benzyl N-(1-cyanopyrrolidin-3-yl)carbamate is N#CN1CCC(NC(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl N-(1-cyanopyrrolidin-3-yl)carbamate?
The InChIKey is YRVGOKKZUPVDNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c14-10-16-7-6-12(8-16)15-13(17)18-9-11-4-2-1-3-5-11/h1-5,12H,6-9H2,(H,15,17).
What are the key properties of benzyl N-(1-cyanopyrrolidin-3-yl)carbamate?
benzyl N-(1-cyanopyrrolidin-3-yl)carbamate has a molecular weight of 245.28 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(1-cyanopyrrolidin-3-yl)carbamate is sourced from PubChem (CID 10198752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).