tert-butyl N-[[1-(5-bromonaphthalene-2-carbonyl)piperidin-4-yl]methyl]carbamate

C22H27BrN2O3 — CID 171396385

IUPACtert-butyl N-[[1-(5-bromonaphthalene-2-carbonyl)piperidin-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCN(C(=O)c2ccc3c(Br)cccc3c2)CC1
InChIInChI=1S/C22H27BrN2O3/c1-22(2,3)28-21(27)24-14-15-9-11-25(12-10-15)20(26)17-7-8-18-16(13-17)5-4-6-19(18)23/h4-8,13,15H,9-12,14H2,1-3H3,(H,24,27)
InChIKeyKGFXQHXQVKYENM-UHFFFAOYSA-N
MW447.37 g/mol
LogP4.98
Rot. Bonds3

About tert-butyl N-[[1-(5-bromonaphthalene-2-carbonyl)piperidin-4-yl]methyl]carbamate

tert-butyl N-[[1-(5-bromonaphthalene-2-carbonyl)piperidin-4-yl]methyl]carbamate (PubChem CID 171396385) has the molecular formula C22H27BrN2O3 and a molecular weight of 447.37 g/mol. Its IUPAC name is tert-butyl N-[[1-(5-bromonaphthalene-2-carbonyl)piperidin-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-(5-bromonaphthalene-2-carbonyl)piperidin-4-yl]methyl]carbamate
PubChem CID171396385
Molecular FormulaC22H27BrN2O3
Molecular Weight447.37 g/mol
Exact Mass446.12
IUPAC Nametert-butyl N-[[1-(5-bromonaphthalene-2-carbonyl)piperidin-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCN(C(=O)c2ccc3c(Br)cccc3c2)CC1
InChIInChI=1S/C22H27BrN2O3/c1-22(2,3)28-21(27)24-14-15-9-11-25(12-10-15)20(26)17-7-8-18-16(13-17)5-4-6-19(18)23/h4-8,13,15H,9-12,14H2,1-3H3,(H,24,27)
InChIKeyKGFXQHXQVKYENM-UHFFFAOYSA-N
XLogP4.98
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.37
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[3-[[1-(4-bromobenzoyl)piperidin-4-yl]methylamino]-3-oxopropyl]carbamate
CID 108919241
tert-butyl N-[[(3S)-1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)pyrrolidin-3-yl]methyl]carbamate
CID 97174609
tert-butyl N-[[1-(3,5-dichloro-4-methoxybenzoyl)piperidin-4-yl]methyl]carbamate
CID 47089868
tert-butyl N-[[1-(1-acetyl-2,3-dihydroindole-5-carbonyl)piperidin-4-yl]methyl]carbamate
CID 52819846
tert-butyl N-[3-[[1-(3-fluorobenzoyl)piperidin-4-yl]methylamino]-3-oxopropyl]carbamate
CID 108919419
tert-butyl N-[2-[[1-(3-acetamidobenzoyl)piperidin-4-yl]methylamino]-2-oxoethyl]carbamate
CID 108916455
tert-butyl N-[3-[[1-(3-methoxybenzoyl)piperidin-4-yl]methylamino]-3-oxopropyl]carbamate
CID 108919237
tert-butyl N-[[1-(3-amino-4-phenylmethoxybenzoyl)piperidin-4-yl]methyl]carbamate
CID 171933146
tert-butyl N-[3-oxo-3-[[1-(4-phenylbenzoyl)piperidin-4-yl]methylamino]propyl]carbamate
CID 108919215
tert-butyl N-[[(3R)-1-[2-(dimethylamino)pyridine-4-carbonyl]pyrrolidin-3-yl]methyl]carbamate
CID 96548737
tert-butyl N-[2-oxo-2-[[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]methylamino]ethyl]carbamate
CID 108916563
tert-butyl N-[[(3R)-1-(1H-indole-2-carbonyl)pyrrolidin-3-yl]methyl]carbamate
CID 96548725

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-(5-bromonaphthalene-2-carbonyl)piperidin-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-(5-bromonaphthalene-2-carbonyl)piperidin-4-yl]methyl]carbamate (CID 171396385) is tert-butyl N-[[1-(5-bromonaphthalene-2-carbonyl)piperidin-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-(5-bromonaphthalene-2-carbonyl)piperidin-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-(5-bromonaphthalene-2-carbonyl)piperidin-4-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCN(C(=O)c2ccc3c(Br)cccc3c2)CC1.
What is the InChIKey of tert-butyl N-[[1-(5-bromonaphthalene-2-carbonyl)piperidin-4-yl]methyl]carbamate?
The InChIKey is KGFXQHXQVKYENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN2O3/c1-22(2,3)28-21(27)24-14-15-9-11-25(12-10-15)20(26)17-7-8-18-16(13-17)5-4-6-19(18)23/h4-8,13,15H,9-12,14H2,1-3H3,(H,24,27).
What are the key properties of tert-butyl N-[[1-(5-bromonaphthalene-2-carbonyl)piperidin-4-yl]methyl]carbamate?
tert-butyl N-[[1-(5-bromonaphthalene-2-carbonyl)piperidin-4-yl]methyl]carbamate has a molecular weight of 447.37 g/mol, XLogP of 4.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-(5-bromonaphthalene-2-carbonyl)piperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 171396385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).