tert-butyl N-[6-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate

C21H26N2O2 — CID 57234940

IUPACtert-butyl N-[6-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCc2cc(Cc3cccnc3)ccc2C1
InChIInChI=1S/C21H26N2O2/c1-21(2,3)25-20(24)23-19-9-8-17-12-15(6-7-18(17)13-19)11-16-5-4-10-22-14-16/h4-7,10,12,14,19H,8-9,11,13H2,1-3H3,(H,23,24)
InChIKeyKRYHIESFGYCBKN-UHFFFAOYSA-N
MW338.45 g/mol
LogP4.05
Rot. Bonds3

About tert-butyl N-[6-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate

tert-butyl N-[6-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate (PubChem CID 57234940) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is tert-butyl N-[6-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
PubChem CID57234940
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Nametert-butyl N-[6-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCc2cc(Cc3cccnc3)ccc2C1
InChIInChI=1S/C21H26N2O2/c1-21(2,3)25-20(24)23-19-9-8-17-12-15(6-7-18(17)13-19)11-16-5-4-10-22-14-16/h4-7,10,12,14,19H,8-9,11,13H2,1-3H3,(H,23,24)
InChIKeyKRYHIESFGYCBKN-UHFFFAOYSA-N
XLogP4.05
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate?
The IUPAC name of tert-butyl N-[6-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate (CID 57234940) is tert-butyl N-[6-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[6-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[6-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate is CC(C)(C)OC(=O)NC1CCc2cc(Cc3cccnc3)ccc2C1.
What is the InChIKey of tert-butyl N-[6-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate?
The InChIKey is KRYHIESFGYCBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-21(2,3)25-20(24)23-19-9-8-17-12-15(6-7-18(17)13-19)11-16-5-4-10-22-14-16/h4-7,10,12,14,19H,8-9,11,13H2,1-3H3,(H,23,24).
What are the key properties of tert-butyl N-[6-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate?
tert-butyl N-[6-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate has a molecular weight of 338.45 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate is sourced from PubChem (CID 57234940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).