tert-butyl N-(7-amino-3,3-dimethylcyclohepta-1,4,6-trien-1-yl)carbamate

C14H22N2O2 — CID 143839671

IUPACtert-butyl N-(7-amino-3,3-dimethylcyclohepta-1,4,6-trien-1-yl)carbamate
SMILESCC1(C)C=CC=C(N)C(NC(=O)OC(C)(C)C)=C1
InChIInChI=1S/C14H22N2O2/c1-13(2,3)18-12(17)16-11-9-14(4,5)8-6-7-10(11)15/h6-9H,15H2,1-5H3,(H,16,17)
InChIKeyDEGAQXPYARSPBA-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.83
Rot. Bonds1

About tert-butyl N-(7-amino-3,3-dimethylcyclohepta-1,4,6-trien-1-yl)carbamate

tert-butyl N-(7-amino-3,3-dimethylcyclohepta-1,4,6-trien-1-yl)carbamate (PubChem CID 143839671) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is tert-butyl N-(7-amino-3,3-dimethylcyclohepta-1,4,6-trien-1-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(7-amino-3,3-dimethylcyclohepta-1,4,6-trien-1-yl)carbamate
PubChem CID143839671
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Nametert-butyl N-(7-amino-3,3-dimethylcyclohepta-1,4,6-trien-1-yl)carbamate
SMILESCC1(C)C=CC=C(N)C(NC(=O)OC(C)(C)C)=C1
InChIInChI=1S/C14H22N2O2/c1-13(2,3)18-12(17)16-11-9-14(4,5)8-6-7-10(11)15/h6-9H,15H2,1-5H3,(H,16,17)
InChIKeyDEGAQXPYARSPBA-UHFFFAOYSA-N
XLogP2.83
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(7-amino-3,3-dimethylcyclohepta-1,4,6-trien-1-yl)carbamate?
The IUPAC name of tert-butyl N-(7-amino-3,3-dimethylcyclohepta-1,4,6-trien-1-yl)carbamate (CID 143839671) is tert-butyl N-(7-amino-3,3-dimethylcyclohepta-1,4,6-trien-1-yl)carbamate.
What is the SMILES notation for tert-butyl N-(7-amino-3,3-dimethylcyclohepta-1,4,6-trien-1-yl)carbamate?
The canonical SMILES for tert-butyl N-(7-amino-3,3-dimethylcyclohepta-1,4,6-trien-1-yl)carbamate is CC1(C)C=CC=C(N)C(NC(=O)OC(C)(C)C)=C1.
What is the InChIKey of tert-butyl N-(7-amino-3,3-dimethylcyclohepta-1,4,6-trien-1-yl)carbamate?
The InChIKey is DEGAQXPYARSPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-13(2,3)18-12(17)16-11-9-14(4,5)8-6-7-10(11)15/h6-9H,15H2,1-5H3,(H,16,17).
What are the key properties of tert-butyl N-(7-amino-3,3-dimethylcyclohepta-1,4,6-trien-1-yl)carbamate?
tert-butyl N-(7-amino-3,3-dimethylcyclohepta-1,4,6-trien-1-yl)carbamate has a molecular weight of 250.34 g/mol, XLogP of 2.83, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(7-amino-3,3-dimethylcyclohepta-1,4,6-trien-1-yl)carbamate is sourced from PubChem (CID 143839671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).