tert-butyl N-[4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)pyrrolidin-3-yl]-N-methylcarbamate

C19H30N2O2 — CID 90853551

IUPACtert-butyl N-[4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)pyrrolidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CNCC1C1=CC=CC(C)(C)C=C1
InChIInChI=1S/C19H30N2O2/c1-18(2,3)23-17(22)21(6)16-13-20-12-15(16)14-8-7-10-19(4,5)11-9-14/h7-11,15-16,20H,12-13H2,1-6H3
InChIKeyZDVNVPBRSSUMRU-UHFFFAOYSA-N
MW318.46 g/mol
LogP3.52
Rot. Bonds2

About tert-butyl N-[4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)pyrrolidin-3-yl]-N-methylcarbamate

tert-butyl N-[4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)pyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 90853551) has the molecular formula C19H30N2O2 and a molecular weight of 318.46 g/mol. Its IUPAC name is tert-butyl N-[4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)pyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)pyrrolidin-3-yl]-N-methylcarbamate
PubChem CID90853551
Molecular FormulaC19H30N2O2
Molecular Weight318.46 g/mol
Exact Mass318.23
IUPAC Nametert-butyl N-[4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)pyrrolidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)C1CNCC1C1=CC=CC(C)(C)C=C1
InChIInChI=1S/C19H30N2O2/c1-18(2,3)23-17(22)21(6)16-13-20-12-15(16)14-8-7-10-19(4,5)11-9-14/h7-11,15-16,20H,12-13H2,1-6H3
InChIKeyZDVNVPBRSSUMRU-UHFFFAOYSA-N
XLogP3.52
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)pyrrolidin-3-yl]-N-methylcarbamate 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-[4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)pyrrolidin-3-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)pyrrolidin-3-yl]-N-methylcarbamate (CID 90853551) is tert-butyl N-[4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)pyrrolidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)pyrrolidin-3-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)pyrrolidin-3-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)C1CNCC1C1=CC=CC(C)(C)C=C1.
What is the InChIKey of tert-butyl N-[4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)pyrrolidin-3-yl]-N-methylcarbamate?
The InChIKey is ZDVNVPBRSSUMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O2/c1-18(2,3)23-17(22)21(6)16-13-20-12-15(16)14-8-7-10-19(4,5)11-9-14/h7-11,15-16,20H,12-13H2,1-6H3.
What are the key properties of tert-butyl N-[4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)pyrrolidin-3-yl]-N-methylcarbamate?
tert-butyl N-[4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)pyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 318.46 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)pyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 90853551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).