tert-butyl 3-[(3-bromoanilino)methyl]piperidine-1-carboxylate

C17H25BrN2O2 — CID 57355377

IUPACtert-butyl 3-[(3-bromoanilino)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CNc2cccc(Br)c2)C1
InChIInChI=1S/C17H25BrN2O2/c1-17(2,3)22-16(21)20-9-5-6-13(12-20)11-19-15-8-4-7-14(18)10-15/h4,7-8,10,13,19H,5-6,9,11-12H2,1-3H3
InChIKeyFBCQVHHBOLSEPR-UHFFFAOYSA-N
MW369.30 g/mol
LogP4.51
Rot. Bonds3

About tert-butyl 3-[(3-bromoanilino)methyl]piperidine-1-carboxylate

tert-butyl 3-[(3-bromoanilino)methyl]piperidine-1-carboxylate (PubChem CID 57355377) has the molecular formula C17H25BrN2O2 and a molecular weight of 369.30 g/mol. Its IUPAC name is tert-butyl 3-[(3-bromoanilino)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3-bromoanilino)methyl]piperidine-1-carboxylate
PubChem CID57355377
Molecular FormulaC17H25BrN2O2
Molecular Weight369.30 g/mol
Exact Mass368.11
IUPAC Nametert-butyl 3-[(3-bromoanilino)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CNc2cccc(Br)c2)C1
InChIInChI=1S/C17H25BrN2O2/c1-17(2,3)22-16(21)20-9-5-6-13(12-20)11-19-15-8-4-7-14(18)10-15/h4,7-8,10,13,19H,5-6,9,11-12H2,1-3H3
InChIKeyFBCQVHHBOLSEPR-UHFFFAOYSA-N
XLogP4.51
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.30
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-[(2,6-dibromoanilino)methyl]piperidine-1-carboxylate
CID 107597491
tert-butyl 3-[(2,5-dibromoanilino)methyl]piperidine-1-carboxylate
CID 103759205
tert-butyl 3-[(3-chloro-4-methylanilino)methyl]piperidine-1-carboxylate
CID 103759145
tert-butyl 3-[(4-carbamoylanilino)methyl]piperidine-1-carboxylate
CID 126811170
tert-butyl 3-[(3-bromo-4-nitroanilino)methyl]piperidine-1-carboxylate
CID 113343346
tert-butyl 3-(anilinomethyl)pyrrolidine-1-carboxylate
CID 85223002
tert-butyl (3S)-3-[(3-bromophenyl)sulfonylmethyl]piperidine-1-carboxylate
CID 166001439
tert-butyl 3-[(4-chloro-3-fluoroanilino)methyl]piperidine-1-carboxylate
CID 103759201
tert-butyl (3S)-3-[[3-(1,3,4-oxadiazol-2-yl)anilino]methyl]piperidine-1-carboxylate
CID 97224735
tert-butyl 3-[(3-fluoro-4-nitroanilino)methyl]piperidine-1-carboxylate
CID 113337644
tert-butyl (3R)-3-[(3-bromophenyl)methylamino]piperidine-1-carboxylate
CID 53256485
tert-butyl (3R)-3-[(2-fluoroanilino)methyl]piperidine-1-carboxylate
CID 97056732

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3-bromoanilino)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(3-bromoanilino)methyl]piperidine-1-carboxylate (CID 57355377) is tert-butyl 3-[(3-bromoanilino)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3-bromoanilino)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(3-bromoanilino)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(CNc2cccc(Br)c2)C1.
What is the InChIKey of tert-butyl 3-[(3-bromoanilino)methyl]piperidine-1-carboxylate?
The InChIKey is FBCQVHHBOLSEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN2O2/c1-17(2,3)22-16(21)20-9-5-6-13(12-20)11-19-15-8-4-7-14(18)10-15/h4,7-8,10,13,19H,5-6,9,11-12H2,1-3H3.
What are the key properties of tert-butyl 3-[(3-bromoanilino)methyl]piperidine-1-carboxylate?
tert-butyl 3-[(3-bromoanilino)methyl]piperidine-1-carboxylate has a molecular weight of 369.30 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3-bromoanilino)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 57355377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).