tert-butyl N-[[1-(1-benzhydrylazetidin-3-yl)piperidin-4-yl]methyl]carbamate

C27H37N3O2 — CID 91581752

IUPACtert-butyl N-[[1-(1-benzhydrylazetidin-3-yl)piperidin-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCN(C2CN(C(c3ccccc3)c3ccccc3)C2)CC1
InChIInChI=1S/C27H37N3O2/c1-27(2,3)32-26(31)28-18-21-14-16-29(17-15-21)24-19-30(20-24)25(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-13,21,24-25H,14-20H2,1-3H3,(H,28,31)
InChIKeyGXXQIORRJIMHKF-UHFFFAOYSA-N
MW435.61 g/mol
LogP4.70
Rot. Bonds6

About tert-butyl N-[[1-(1-benzhydrylazetidin-3-yl)piperidin-4-yl]methyl]carbamate

tert-butyl N-[[1-(1-benzhydrylazetidin-3-yl)piperidin-4-yl]methyl]carbamate (PubChem CID 91581752) has the molecular formula C27H37N3O2 and a molecular weight of 435.61 g/mol. Its IUPAC name is tert-butyl N-[[1-(1-benzhydrylazetidin-3-yl)piperidin-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-(1-benzhydrylazetidin-3-yl)piperidin-4-yl]methyl]carbamate
PubChem CID91581752
Molecular FormulaC27H37N3O2
Molecular Weight435.61 g/mol
Exact Mass435.29
IUPAC Nametert-butyl N-[[1-(1-benzhydrylazetidin-3-yl)piperidin-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCN(C2CN(C(c3ccccc3)c3ccccc3)C2)CC1
InChIInChI=1S/C27H37N3O2/c1-27(2,3)32-26(31)28-18-21-14-16-29(17-15-21)24-19-30(20-24)25(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-13,21,24-25H,14-20H2,1-3H3,(H,28,31)
InChIKeyGXXQIORRJIMHKF-UHFFFAOYSA-N
XLogP4.70
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.61
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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tert-butyl N-[[6-[(1-benzhydrylazetidin-3-yl)methyl]-2-pyridinyl]methyl]carbamate
CID 86618646
tert-butyl N-(1-benzhydrylazetidin-3-yl)carbamate;hydrochloride
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tert-butyl N-[(1-propan-2-ylpiperidin-4-yl)methyl]carbamate
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tert-butyl N-[3-[[1-(2,2-diphenylacetyl)piperidin-4-yl]methylamino]-3-oxopropyl]carbamate
CID 108919219
(1-benzhydrylazetidin-3-yl)-dimethyl-[(2-methylpropan-2-yl)oxycarbonylamino]azanium
CID 123731050
tert-butyl N-[[1-[2-(4-phenylphenyl)propan-2-yl]piperidin-4-yl]methyl]carbamate
CID 58504033
tert-butyl N-[2-(1-benzhydryl-3-hydroxyazetidin-3-yl)ethyl]carbamate
CID 138987642
tert-butyl N-[[1-(4-oxo-4-phenylbutanoyl)piperidin-4-yl]methyl]carbamate
CID 47089866
tert-butyl N-[[1-(1-phenylethyl)piperidin-2-yl]methyl]carbamate
CID 123993971
tert-butyl N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]carbamate
CID 71632518

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-(1-benzhydrylazetidin-3-yl)piperidin-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-(1-benzhydrylazetidin-3-yl)piperidin-4-yl]methyl]carbamate (CID 91581752) is tert-butyl N-[[1-(1-benzhydrylazetidin-3-yl)piperidin-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-(1-benzhydrylazetidin-3-yl)piperidin-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-(1-benzhydrylazetidin-3-yl)piperidin-4-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCN(C2CN(C(c3ccccc3)c3ccccc3)C2)CC1.
What is the InChIKey of tert-butyl N-[[1-(1-benzhydrylazetidin-3-yl)piperidin-4-yl]methyl]carbamate?
The InChIKey is GXXQIORRJIMHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O2/c1-27(2,3)32-26(31)28-18-21-14-16-29(17-15-21)24-19-30(20-24)25(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-13,21,24-25H,14-20H2,1-3H3,(H,28,31).
What are the key properties of tert-butyl N-[[1-(1-benzhydrylazetidin-3-yl)piperidin-4-yl]methyl]carbamate?
tert-butyl N-[[1-(1-benzhydrylazetidin-3-yl)piperidin-4-yl]methyl]carbamate has a molecular weight of 435.61 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-(1-benzhydrylazetidin-3-yl)piperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 91581752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).