tert-butyl N-[1-[(4-bromo-2-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]carbamate

C21H32BrN3O2 — CID 170453843

IUPACtert-butyl N-[1-[(4-bromo-2-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(Cc2ccc(Br)cc2N2CCCC2)CC1
InChIInChI=1S/C21H32BrN3O2/c1-21(2,3)27-20(26)23-18-8-12-24(13-9-18)15-16-6-7-17(22)14-19(16)25-10-4-5-11-25/h6-7,14,18H,4-5,8-13,15H2,1-3H3,(H,23,26)
InChIKeyFQEJNVCMQIOLCO-UHFFFAOYSA-N
MW438.41 g/mol
LogP4.54
Rot. Bonds4

About tert-butyl N-[1-[(4-bromo-2-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[(4-bromo-2-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]carbamate (PubChem CID 170453843) has the molecular formula C21H32BrN3O2 and a molecular weight of 438.41 g/mol. Its IUPAC name is tert-butyl N-[1-[(4-bromo-2-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(4-bromo-2-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]carbamate
PubChem CID170453843
Molecular FormulaC21H32BrN3O2
Molecular Weight438.41 g/mol
Exact Mass437.17
IUPAC Nametert-butyl N-[1-[(4-bromo-2-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(Cc2ccc(Br)cc2N2CCCC2)CC1
InChIInChI=1S/C21H32BrN3O2/c1-21(2,3)27-20(26)23-18-8-12-24(13-9-18)15-16-6-7-17(22)14-19(16)25-10-4-5-11-25/h6-7,14,18H,4-5,8-13,15H2,1-3H3,(H,23,26)
InChIKeyFQEJNVCMQIOLCO-UHFFFAOYSA-N
XLogP4.54
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.41
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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tert-butyl N-[1-(2-pyrrolidin-1-ylphenyl)piperidin-4-yl]carbamate
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tert-butyl N-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]carbamate
CID 22182435
tert-butyl N-[1-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate
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tert-butyl N-[1-[(3,5-dichlorophenyl)methyl]piperidin-4-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(4-bromo-2-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(4-bromo-2-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]carbamate (CID 170453843) is tert-butyl N-[1-[(4-bromo-2-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(4-bromo-2-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(4-bromo-2-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(Cc2ccc(Br)cc2N2CCCC2)CC1.
What is the InChIKey of tert-butyl N-[1-[(4-bromo-2-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]carbamate?
The InChIKey is FQEJNVCMQIOLCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32BrN3O2/c1-21(2,3)27-20(26)23-18-8-12-24(13-9-18)15-16-6-7-17(22)14-19(16)25-10-4-5-11-25/h6-7,14,18H,4-5,8-13,15H2,1-3H3,(H,23,26).
What are the key properties of tert-butyl N-[1-[(4-bromo-2-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[(4-bromo-2-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]carbamate has a molecular weight of 438.41 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(4-bromo-2-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 170453843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).