tert-butyl N-[[6-[(1-benzhydrylazetidin-3-yl)methyl]-2-pyridinyl]methyl]carbamate

C28H33N3O2 — CID 86618646

IUPACtert-butyl N-[[6-[(1-benzhydrylazetidin-3-yl)methyl]-2-pyridinyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cccc(CC2CN(C(c3ccccc3)c3ccccc3)C2)n1
InChIInChI=1S/C28H33N3O2/c1-28(2,3)33-27(32)29-18-25-16-10-15-24(30-25)17-21-19-31(20-21)26(22-11-6-4-7-12-22)23-13-8-5-9-14-23/h4-16,21,26H,17-20H2,1-3H3,(H,29,32)
InChIKeyGPHKTBXLQXSEJT-UHFFFAOYSA-N
MW443.59 g/mol
LogP5.37
Rot. Bonds7

About tert-butyl N-[[6-[(1-benzhydrylazetidin-3-yl)methyl]-2-pyridinyl]methyl]carbamate

tert-butyl N-[[6-[(1-benzhydrylazetidin-3-yl)methyl]-2-pyridinyl]methyl]carbamate (PubChem CID 86618646) has the molecular formula C28H33N3O2 and a molecular weight of 443.59 g/mol. Its IUPAC name is tert-butyl N-[[6-[(1-benzhydrylazetidin-3-yl)methyl]-2-pyridinyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[6-[(1-benzhydrylazetidin-3-yl)methyl]-2-pyridinyl]methyl]carbamate
PubChem CID86618646
Molecular FormulaC28H33N3O2
Molecular Weight443.59 g/mol
Exact Mass443.26
IUPAC Nametert-butyl N-[[6-[(1-benzhydrylazetidin-3-yl)methyl]-2-pyridinyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cccc(CC2CN(C(c3ccccc3)c3ccccc3)C2)n1
InChIInChI=1S/C28H33N3O2/c1-28(2,3)33-27(32)29-18-25-16-10-15-24(30-25)17-21-19-31(20-21)26(22-11-6-4-7-12-22)23-13-8-5-9-14-23/h4-16,21,26H,17-20H2,1-3H3,(H,29,32)
InChIKeyGPHKTBXLQXSEJT-UHFFFAOYSA-N
XLogP5.37
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.59
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[[1-(1-benzhydrylazetidin-3-yl)piperidin-4-yl]methyl]carbamate
CID 91581752
tert-butyl N-[[6-(chloromethyl)-2-pyridinyl]methyl]carbamate
CID 131092103
tert-butyl N-(1-benzhydrylazetidin-3-yl)carbamate;hydrochloride
CID 170994169
tert-butyl N-[(6-methyl-2-pyridinyl)methyl]carbamate
CID 63788697
methyl 2-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-pyridinyl]acetate
CID 90151076
tert-butyl N-[(6-carbamoyl-2-pyridinyl)methyl]carbamate
CID 68863111
tert-butyl N-[(6-prop-2-enyl-2-pyridinyl)methyl]carbamate
CID 86618645
(1-benzhydrylazetidin-3-yl)-dimethyl-[(2-methylpropan-2-yl)oxycarbonylamino]azanium
CID 123731050
tert-butyl N-[2-(1-benzhydryl-3-hydroxyazetidin-3-yl)ethyl]carbamate
CID 138987642
tert-butyl N-[(1S)-1-[4-(1-benzhydrylazetidine-3-carbonyl)phenyl]ethyl]carbamate
CID 131729015
tert-butyl N-[[5-cyclopropyl-6-(4-phenylcyclohexanecarbonyl)-2-pyridinyl]methyl]carbamate
CID 134381262
tert-butyl N-[[6-[[(3S)-oxolan-3-yl]oxymethyl]-2-pyridinyl]methyl]carbamate
CID 140925195

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[6-[(1-benzhydrylazetidin-3-yl)methyl]-2-pyridinyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[6-[(1-benzhydrylazetidin-3-yl)methyl]-2-pyridinyl]methyl]carbamate (CID 86618646) is tert-butyl N-[[6-[(1-benzhydrylazetidin-3-yl)methyl]-2-pyridinyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[6-[(1-benzhydrylazetidin-3-yl)methyl]-2-pyridinyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[6-[(1-benzhydrylazetidin-3-yl)methyl]-2-pyridinyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cccc(CC2CN(C(c3ccccc3)c3ccccc3)C2)n1.
What is the InChIKey of tert-butyl N-[[6-[(1-benzhydrylazetidin-3-yl)methyl]-2-pyridinyl]methyl]carbamate?
The InChIKey is GPHKTBXLQXSEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O2/c1-28(2,3)33-27(32)29-18-25-16-10-15-24(30-25)17-21-19-31(20-21)26(22-11-6-4-7-12-22)23-13-8-5-9-14-23/h4-16,21,26H,17-20H2,1-3H3,(H,29,32).
What are the key properties of tert-butyl N-[[6-[(1-benzhydrylazetidin-3-yl)methyl]-2-pyridinyl]methyl]carbamate?
tert-butyl N-[[6-[(1-benzhydrylazetidin-3-yl)methyl]-2-pyridinyl]methyl]carbamate has a molecular weight of 443.59 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[6-[(1-benzhydrylazetidin-3-yl)methyl]-2-pyridinyl]methyl]carbamate is sourced from PubChem (CID 86618646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).