[(3S)-3-aminopiperidin-1-yl]-[4-(3-bromophenyl)oxan-4-yl]methanone

C17H23BrN2O2 — CID 124593829

IUPAC[(3S)-3-aminopiperidin-1-yl]-[4-(3-bromophenyl)oxan-4-yl]methanone
SMILESN[C@H]1CCCN(C(=O)C2(c3cccc(Br)c3)CCOCC2)C1
InChIInChI=1S/C17H23BrN2O2/c18-14-4-1-3-13(11-14)17(6-9-22-10-7-17)16(21)20-8-2-5-15(19)12-20/h1,3-4,11,15H,2,5-10,12,19H2/t15-/m0/s1
InChIKeyQENIMCACZYLSMC-HNNXBMFYSA-N
MW367.29 g/mol
LogP2.45
Rot. Bonds2

About [(3S)-3-aminopiperidin-1-yl]-[4-(3-bromophenyl)oxan-4-yl]methanone

[(3S)-3-aminopiperidin-1-yl]-[4-(3-bromophenyl)oxan-4-yl]methanone (PubChem CID 124593829) has the molecular formula C17H23BrN2O2 and a molecular weight of 367.29 g/mol. Its IUPAC name is [(3S)-3-aminopiperidin-1-yl]-[4-(3-bromophenyl)oxan-4-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-aminopiperidin-1-yl]-[4-(3-bromophenyl)oxan-4-yl]methanone
PubChem CID124593829
Molecular FormulaC17H23BrN2O2
Molecular Weight367.29 g/mol
Exact Mass366.09
IUPAC Name[(3S)-3-aminopiperidin-1-yl]-[4-(3-bromophenyl)oxan-4-yl]methanone
SMILESN[C@H]1CCCN(C(=O)C2(c3cccc(Br)c3)CCOCC2)C1
InChIInChI=1S/C17H23BrN2O2/c18-14-4-1-3-13(11-14)17(6-9-22-10-7-17)16(21)20-8-2-5-15(19)12-20/h1,3-4,11,15H,2,5-10,12,19H2/t15-/m0/s1
InChIKeyQENIMCACZYLSMC-HNNXBMFYSA-N
XLogP2.45
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.29
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(3S)-3-aminopiperidin-1-yl]-[4-(3-bromophenyl)oxan-4-yl]methanone with MolForge

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Related Compounds

(3R)-1-[4-(3-bromophenyl)oxane-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 125149574
(3-aminopiperidin-1-yl)-[1-(4-bromophenyl)cyclobutyl]methanone;hydrochloride
CID 119380404
[(3S)-3-aminopiperidin-1-yl]-[4-(2-chlorophenyl)oxan-4-yl]methanone
CID 124593906
(2R)-6-[4-(3-bromophenyl)oxane-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 95345869
[4-(3-fluorophenyl)oxan-4-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119396200
3-[(3S)-1-[4-(3-chlorophenyl)oxane-4-carbonyl]piperidin-3-yl]propanoic acid
CID 124700302
[1-(3-bromophenyl)cyclopropyl]-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 56684688
[1-(3-bromophenyl)cyclopropyl]-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone
CID 52877464
1-(4-phenyloxane-4-carbonyl)piperidine-3-carboxylic acid
CID 119128018
(3S)-1-[1-(3-bromophenyl)cyclopropanecarbonyl]pyrrolidine-3-carboxylic acid
CID 124703158
1-[4-(4-bromophenyl)oxane-4-carbonyl]piperidine-3-carboxylic acid
CID 119128019
[(3R)-3-aminopyrrolidin-1-yl]-[4-(4-fluorophenyl)oxan-4-yl]methanone;hydrochloride
CID 119409516

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-aminopiperidin-1-yl]-[4-(3-bromophenyl)oxan-4-yl]methanone?
The IUPAC name of [(3S)-3-aminopiperidin-1-yl]-[4-(3-bromophenyl)oxan-4-yl]methanone (CID 124593829) is [(3S)-3-aminopiperidin-1-yl]-[4-(3-bromophenyl)oxan-4-yl]methanone.
What is the SMILES notation for [(3S)-3-aminopiperidin-1-yl]-[4-(3-bromophenyl)oxan-4-yl]methanone?
The canonical SMILES for [(3S)-3-aminopiperidin-1-yl]-[4-(3-bromophenyl)oxan-4-yl]methanone is N[C@H]1CCCN(C(=O)C2(c3cccc(Br)c3)CCOCC2)C1.
What is the InChIKey of [(3S)-3-aminopiperidin-1-yl]-[4-(3-bromophenyl)oxan-4-yl]methanone?
The InChIKey is QENIMCACZYLSMC-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H23BrN2O2/c18-14-4-1-3-13(11-14)17(6-9-22-10-7-17)16(21)20-8-2-5-15(19)12-20/h1,3-4,11,15H,2,5-10,12,19H2/t15-/m0/s1.
What are the key properties of [(3S)-3-aminopiperidin-1-yl]-[4-(3-bromophenyl)oxan-4-yl]methanone?
[(3S)-3-aminopiperidin-1-yl]-[4-(3-bromophenyl)oxan-4-yl]methanone has a molecular weight of 367.29 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-aminopiperidin-1-yl]-[4-(3-bromophenyl)oxan-4-yl]methanone is sourced from PubChem (CID 124593829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).