tert-butyl N-[1-(3,6-dihydro-2H-pyridin-1-yl)-2-methyl-1-oxopropan-2-yl]carbamate

C14H24N2O3 — CID 176961000

IUPACtert-butyl N-[1-(3,6-dihydro-2H-pyridin-1-yl)-2-methyl-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C)(C)C(=O)N1CC=CCC1
InChIInChI=1S/C14H24N2O3/c1-13(2,3)19-12(18)15-14(4,5)11(17)16-9-7-6-8-10-16/h6-7H,8-10H2,1-5H3,(H,15,18)
InChIKeyPNLIBSVXIVDHBG-UHFFFAOYSA-N
MW268.36 g/mol
LogP2.08
Rot. Bonds2

About tert-butyl N-[1-(3,6-dihydro-2H-pyridin-1-yl)-2-methyl-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-(3,6-dihydro-2H-pyridin-1-yl)-2-methyl-1-oxopropan-2-yl]carbamate (PubChem CID 176961000) has the molecular formula C14H24N2O3 and a molecular weight of 268.36 g/mol. Its IUPAC name is tert-butyl N-[1-(3,6-dihydro-2H-pyridin-1-yl)-2-methyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(3,6-dihydro-2H-pyridin-1-yl)-2-methyl-1-oxopropan-2-yl]carbamate
PubChem CID176961000
Molecular FormulaC14H24N2O3
Molecular Weight268.36 g/mol
Exact Mass268.18
IUPAC Nametert-butyl N-[1-(3,6-dihydro-2H-pyridin-1-yl)-2-methyl-1-oxopropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C)(C)C(=O)N1CC=CCC1
InChIInChI=1S/C14H24N2O3/c1-13(2,3)19-12(18)15-14(4,5)11(17)16-9-7-6-8-10-16/h6-7H,8-10H2,1-5H3,(H,15,18)
InChIKeyPNLIBSVXIVDHBG-UHFFFAOYSA-N
XLogP2.08
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl N-[1-(3,6-dihydro-2H-pyridin-1-yl)-2-methyl-1-oxopropan-2-yl]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-[1-(3,6-dihydro-2H-pyridin-1-yl)-2-methyl-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(3,6-dihydro-2H-pyridin-1-yl)-2-methyl-1-oxopropan-2-yl]carbamate (CID 176961000) is tert-butyl N-[1-(3,6-dihydro-2H-pyridin-1-yl)-2-methyl-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(3,6-dihydro-2H-pyridin-1-yl)-2-methyl-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(3,6-dihydro-2H-pyridin-1-yl)-2-methyl-1-oxopropan-2-yl]carbamate is CC(C)(C)OC(=O)NC(C)(C)C(=O)N1CC=CCC1.
What is the InChIKey of tert-butyl N-[1-(3,6-dihydro-2H-pyridin-1-yl)-2-methyl-1-oxopropan-2-yl]carbamate?
The InChIKey is PNLIBSVXIVDHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O3/c1-13(2,3)19-12(18)15-14(4,5)11(17)16-9-7-6-8-10-16/h6-7H,8-10H2,1-5H3,(H,15,18).
What are the key properties of tert-butyl N-[1-(3,6-dihydro-2H-pyridin-1-yl)-2-methyl-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-(3,6-dihydro-2H-pyridin-1-yl)-2-methyl-1-oxopropan-2-yl]carbamate has a molecular weight of 268.36 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(3,6-dihydro-2H-pyridin-1-yl)-2-methyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 176961000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).