tert-butyl 4-[1-amino-2-(4-bromophenyl)ethyl]piperidine-1-carboxylate

C18H27BrN2O2 — CID 174556643

IUPACtert-butyl 4-[1-amino-2-(4-bromophenyl)ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(N)Cc2ccc(Br)cc2)CC1
InChIInChI=1S/C18H27BrN2O2/c1-18(2,3)23-17(22)21-10-8-14(9-11-21)16(20)12-13-4-6-15(19)7-5-13/h4-7,14,16H,8-12,20H2,1-3H3
InChIKeyNJXDHXLIKBIKQF-UHFFFAOYSA-N
MW383.33 g/mol
LogP3.97
Rot. Bonds3

About tert-butyl 4-[1-amino-2-(4-bromophenyl)ethyl]piperidine-1-carboxylate

tert-butyl 4-[1-amino-2-(4-bromophenyl)ethyl]piperidine-1-carboxylate (PubChem CID 174556643) has the molecular formula C18H27BrN2O2 and a molecular weight of 383.33 g/mol. Its IUPAC name is tert-butyl 4-[1-amino-2-(4-bromophenyl)ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-amino-2-(4-bromophenyl)ethyl]piperidine-1-carboxylate
PubChem CID174556643
Molecular FormulaC18H27BrN2O2
Molecular Weight383.33 g/mol
Exact Mass382.13
IUPAC Nametert-butyl 4-[1-amino-2-(4-bromophenyl)ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(N)Cc2ccc(Br)cc2)CC1
InChIInChI=1S/C18H27BrN2O2/c1-18(2,3)23-17(22)21-10-8-14(9-11-21)16(20)12-13-4-6-15(19)7-5-13/h4-7,14,16H,8-12,20H2,1-3H3
InChIKeyNJXDHXLIKBIKQF-UHFFFAOYSA-N
XLogP3.97
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.33
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-[1-(4-bromophenyl)-2-ethoxy-2-oxoethyl]piperidine-1-carboxylate
CID 121454620
tert-butyl 4-[2-amino-1-(4-bromophenyl)-2-oxoethyl]piperidine-1-carboxylate
CID 121454648
tert-butyl 3-[1-amino-2-(furan-3-yl)ethyl]pyrrolidine-1-carboxylate
CID 107092663
tert-butyl 4-(1-amino-3-oxopropyl)piperidine-1-carboxylate
CID 88877258
tert-butyl 4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidine-1-carboxylate
CID 44592508
tert-butyl 4-[(4-bromophenyl)methylsulfonylmethyl]piperidine-1-carboxylate
CID 148568248
tert-butyl 4-[(4-bromoanilino)methyl]piperidine-1-carboxylate
CID 57355338
tert-butyl 4-(2-amino-2-cyclopropylethyl)piperidine-1-carboxylate
CID 115050049
tert-butyl (3R)-3-[(2S)-3-(4-aminophenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]pyrrolidine-1-carboxylate
CID 170083391
tert-butyl 4-(1-amino-3-ethoxy-3-oxopropyl)piperidine-1-carboxylate;hydrochloride
CID 46738164
tert-butyl 3-[1-amino-2-(2-bromo-4-fluorophenyl)ethyl]pyrrolidine-1-carboxylate
CID 107092308
tert-butyl 4-[(1R,2S)-2-amino-1-hydroxybutyl]piperidine-1-carboxylate
CID 86336778

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-amino-2-(4-bromophenyl)ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-amino-2-(4-bromophenyl)ethyl]piperidine-1-carboxylate (CID 174556643) is tert-butyl 4-[1-amino-2-(4-bromophenyl)ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-amino-2-(4-bromophenyl)ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-amino-2-(4-bromophenyl)ethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(N)Cc2ccc(Br)cc2)CC1.
What is the InChIKey of tert-butyl 4-[1-amino-2-(4-bromophenyl)ethyl]piperidine-1-carboxylate?
The InChIKey is NJXDHXLIKBIKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrN2O2/c1-18(2,3)23-17(22)21-10-8-14(9-11-21)16(20)12-13-4-6-15(19)7-5-13/h4-7,14,16H,8-12,20H2,1-3H3.
What are the key properties of tert-butyl 4-[1-amino-2-(4-bromophenyl)ethyl]piperidine-1-carboxylate?
tert-butyl 4-[1-amino-2-(4-bromophenyl)ethyl]piperidine-1-carboxylate has a molecular weight of 383.33 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-amino-2-(4-bromophenyl)ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 174556643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).