tert-butyl(1,2,3,4-tetrahydroisoquinolin-7-yl)carbamic acid

C14H20N2O2 — CID 71651153

IUPACtert-butyl(1,2,3,4-tetrahydroisoquinolin-7-yl)carbamic acid
SMILESCC(C)(C)N(C(=O)O)c1ccc2c(c1)CNCC2
InChIInChI=1S/C14H20N2O2/c1-14(2,3)16(13(17)18)12-5-4-10-6-7-15-9-11(10)8-12/h4-5,8,15H,6-7,9H2,1-3H3,(H,17,18)
InChIKeyMFIUWFMGXMHEIE-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.62
Rot. Bonds1

About tert-butyl(1,2,3,4-tetrahydroisoquinolin-7-yl)carbamic acid

tert-butyl(1,2,3,4-tetrahydroisoquinolin-7-yl)carbamic acid (PubChem CID 71651153) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is tert-butyl(1,2,3,4-tetrahydroisoquinolin-7-yl)carbamic acid.

Molecular Properties

Compound Nametert-butyl(1,2,3,4-tetrahydroisoquinolin-7-yl)carbamic acid
PubChem CID71651153
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Nametert-butyl(1,2,3,4-tetrahydroisoquinolin-7-yl)carbamic acid
SMILESCC(C)(C)N(C(=O)O)c1ccc2c(c1)CNCC2
InChIInChI=1S/C14H20N2O2/c1-14(2,3)16(13(17)18)12-5-4-10-6-7-15-9-11(10)8-12/h4-5,8,15H,6-7,9H2,1-3H3,(H,17,18)
InChIKeyMFIUWFMGXMHEIE-UHFFFAOYSA-N
XLogP2.62
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl(1,2,3,4-tetrahydroisoquinolin-7-yl)carbamic acid?
The IUPAC name of tert-butyl(1,2,3,4-tetrahydroisoquinolin-7-yl)carbamic acid (CID 71651153) is tert-butyl(1,2,3,4-tetrahydroisoquinolin-7-yl)carbamic acid.
What is the SMILES notation for tert-butyl(1,2,3,4-tetrahydroisoquinolin-7-yl)carbamic acid?
The canonical SMILES for tert-butyl(1,2,3,4-tetrahydroisoquinolin-7-yl)carbamic acid is CC(C)(C)N(C(=O)O)c1ccc2c(c1)CNCC2.
What is the InChIKey of tert-butyl(1,2,3,4-tetrahydroisoquinolin-7-yl)carbamic acid?
The InChIKey is MFIUWFMGXMHEIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-14(2,3)16(13(17)18)12-5-4-10-6-7-15-9-11(10)8-12/h4-5,8,15H,6-7,9H2,1-3H3,(H,17,18).
What are the key properties of tert-butyl(1,2,3,4-tetrahydroisoquinolin-7-yl)carbamic acid?
tert-butyl(1,2,3,4-tetrahydroisoquinolin-7-yl)carbamic acid has a molecular weight of 248.33 g/mol, XLogP of 2.62, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl(1,2,3,4-tetrahydroisoquinolin-7-yl)carbamic acid is sourced from PubChem (CID 71651153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).