tert-butyl N-(3-pyridin-4-ylpropyl)carbamate

C13H20N2O2 — CID 70282888

IUPACtert-butyl N-(3-pyridin-4-ylpropyl)carbamate
SMILESCC(C)(C)OC(=O)NCCCc1ccncc1
InChIInChI=1S/C13H20N2O2/c1-13(2,3)17-12(16)15-8-4-5-11-6-9-14-10-7-11/h6-7,9-10H,4-5,8H2,1-3H3,(H,15,16)
InChIKeySCIXPCFSIXIGTE-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.54
Rot. Bonds4

About tert-butyl N-(3-pyridin-4-ylpropyl)carbamate

tert-butyl N-(3-pyridin-4-ylpropyl)carbamate (PubChem CID 70282888) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is tert-butyl N-(3-pyridin-4-ylpropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-pyridin-4-ylpropyl)carbamate
PubChem CID70282888
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Nametert-butyl N-(3-pyridin-4-ylpropyl)carbamate
SMILESCC(C)(C)OC(=O)NCCCc1ccncc1
InChIInChI=1S/C13H20N2O2/c1-13(2,3)17-12(16)15-8-4-5-11-6-9-14-10-7-11/h6-7,9-10H,4-5,8H2,1-3H3,(H,15,16)
InChIKeySCIXPCFSIXIGTE-UHFFFAOYSA-N
XLogP2.54
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl N-(3-pyridin-4-ylpropyl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-pyridin-4-ylpropyl)carbamate?
The IUPAC name of tert-butyl N-(3-pyridin-4-ylpropyl)carbamate (CID 70282888) is tert-butyl N-(3-pyridin-4-ylpropyl)carbamate.
What is the SMILES notation for tert-butyl N-(3-pyridin-4-ylpropyl)carbamate?
The canonical SMILES for tert-butyl N-(3-pyridin-4-ylpropyl)carbamate is CC(C)(C)OC(=O)NCCCc1ccncc1.
What is the InChIKey of tert-butyl N-(3-pyridin-4-ylpropyl)carbamate?
The InChIKey is SCIXPCFSIXIGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-13(2,3)17-12(16)15-8-4-5-11-6-9-14-10-7-11/h6-7,9-10H,4-5,8H2,1-3H3,(H,15,16).
What are the key properties of tert-butyl N-(3-pyridin-4-ylpropyl)carbamate?
tert-butyl N-(3-pyridin-4-ylpropyl)carbamate has a molecular weight of 236.31 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-pyridin-4-ylpropyl)carbamate is sourced from PubChem (CID 70282888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).