tert-butyl-(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)carbamic acid

C16H24N2O2 — CID 67224417

IUPACtert-butyl-(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)carbamic acid
SMILESCC1(C)NCCc2cc(N(C(=O)O)C(C)(C)C)ccc21
InChIInChI=1S/C16H24N2O2/c1-15(2,3)18(14(19)20)12-6-7-13-11(10-12)8-9-17-16(13,4)5/h6-7,10,17H,8-9H2,1-5H3,(H,19,20)
InChIKeyZVFWMAKBNFTUSU-UHFFFAOYSA-N
MW276.38 g/mol
LogP3.35
Rot. Bonds1

About tert-butyl-(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)carbamic acid

tert-butyl-(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)carbamic acid (PubChem CID 67224417) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is tert-butyl-(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)carbamic acid.

Molecular Properties

Compound Nametert-butyl-(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)carbamic acid
PubChem CID67224417
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Nametert-butyl-(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)carbamic acid
SMILESCC1(C)NCCc2cc(N(C(=O)O)C(C)(C)C)ccc21
InChIInChI=1S/C16H24N2O2/c1-15(2,3)18(14(19)20)12-6-7-13-11(10-12)8-9-17-16(13,4)5/h6-7,10,17H,8-9H2,1-5H3,(H,19,20)
InChIKeyZVFWMAKBNFTUSU-UHFFFAOYSA-N
XLogP3.35
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)carbamic acid?
The IUPAC name of tert-butyl-(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)carbamic acid (CID 67224417) is tert-butyl-(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)carbamic acid.
What is the SMILES notation for tert-butyl-(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)carbamic acid?
The canonical SMILES for tert-butyl-(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)carbamic acid is CC1(C)NCCc2cc(N(C(=O)O)C(C)(C)C)ccc21.
What is the InChIKey of tert-butyl-(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)carbamic acid?
The InChIKey is ZVFWMAKBNFTUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-15(2,3)18(14(19)20)12-6-7-13-11(10-12)8-9-17-16(13,4)5/h6-7,10,17H,8-9H2,1-5H3,(H,19,20).
What are the key properties of tert-butyl-(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)carbamic acid?
tert-butyl-(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)carbamic acid has a molecular weight of 276.38 g/mol, XLogP of 3.35, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)carbamic acid is sourced from PubChem (CID 67224417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).