tert-butyl N-[(6-carbamoyl-2-pyridinyl)methyl]carbamate

C12H17N3O3 — CID 68863111

IUPACtert-butyl N-[(6-carbamoyl-2-pyridinyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cccc(C(N)=O)n1
InChIInChI=1S/C12H17N3O3/c1-12(2,3)18-11(17)14-7-8-5-4-6-9(15-8)10(13)16/h4-6H,7H2,1-3H3,(H2,13,16)(H,14,17)
InChIKeyIKOLUJILKXUARQ-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.21
Rot. Bonds3

About tert-butyl N-[(6-carbamoyl-2-pyridinyl)methyl]carbamate

tert-butyl N-[(6-carbamoyl-2-pyridinyl)methyl]carbamate (PubChem CID 68863111) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is tert-butyl N-[(6-carbamoyl-2-pyridinyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(6-carbamoyl-2-pyridinyl)methyl]carbamate
PubChem CID68863111
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Nametert-butyl N-[(6-carbamoyl-2-pyridinyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cccc(C(N)=O)n1
InChIInChI=1S/C12H17N3O3/c1-12(2,3)18-11(17)14-7-8-5-4-6-9(15-8)10(13)16/h4-6H,7H2,1-3H3,(H2,13,16)(H,14,17)
InChIKeyIKOLUJILKXUARQ-UHFFFAOYSA-N
XLogP1.21
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(6-methyl-2-pyridinyl)methyl]carbamate
CID 63788697
tert-butyl N-[[6-(chloromethyl)-2-pyridinyl]methyl]carbamate
CID 131092103
methyl 2-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-pyridinyl]acetate
CID 90151076
tert-butyl N-[(6-prop-2-enyl-2-pyridinyl)methyl]carbamate
CID 86618645
tert-butyl N-[[6-[cyclopropyl(pyridin-4-ylmethyl)carbamoyl]-2-pyridinyl]methyl]carbamate
CID 166313247
6-[(methoxycarbonylamino)methyl]pyridine-2-carboxylic acid
CID 84677462
tert-butyl N-[[6-[[(3S)-oxolan-3-yl]oxymethyl]-2-pyridinyl]methyl]carbamate
CID 140925195
tert-butyl N-[[6-[(1-benzhydrylazetidin-3-yl)methyl]-2-pyridinyl]methyl]carbamate
CID 86618646
tert-butyl N-[(6-chloropyrido[3,2-c]pyridazin-3-yl)methyl]carbamate
CID 156818946
tert-butyl N-[(2-methylsulfanylpyrimidin-4-yl)methyl]carbamate
CID 91759510
tert-butyl N-[(3-amino-[1,2]oxazolo[5,4-b]pyridin-6-yl)methyl]carbamate
CID 23551937
6-(aminomethyl)pyridine-2-carboxamide;hydrochloride
CID 68864841

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(6-carbamoyl-2-pyridinyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(6-carbamoyl-2-pyridinyl)methyl]carbamate (CID 68863111) is tert-butyl N-[(6-carbamoyl-2-pyridinyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(6-carbamoyl-2-pyridinyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(6-carbamoyl-2-pyridinyl)methyl]carbamate is CC(C)(C)OC(=O)NCc1cccc(C(N)=O)n1.
What is the InChIKey of tert-butyl N-[(6-carbamoyl-2-pyridinyl)methyl]carbamate?
The InChIKey is IKOLUJILKXUARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-12(2,3)18-11(17)14-7-8-5-4-6-9(15-8)10(13)16/h4-6H,7H2,1-3H3,(H2,13,16)(H,14,17).
What are the key properties of tert-butyl N-[(6-carbamoyl-2-pyridinyl)methyl]carbamate?
tert-butyl N-[(6-carbamoyl-2-pyridinyl)methyl]carbamate has a molecular weight of 251.29 g/mol, XLogP of 1.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(6-carbamoyl-2-pyridinyl)methyl]carbamate is sourced from PubChem (CID 68863111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).