[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 1-(4-bromobenzoyl)piperidine-4-carboxylate

C18H23BrN2O4 — CID 8923429

IUPAC[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 1-(4-bromobenzoyl)piperidine-4-carboxylate
SMILESC[C@@H](OC(=O)C1CCN(C(=O)c2ccc(Br)cc2)CC1)C(=O)N(C)C
InChIInChI=1S/C18H23BrN2O4/c1-12(16(22)20(2)3)25-18(24)14-8-10-21(11-9-14)17(23)13-4-6-15(19)7-5-13/h4-7,12,14H,8-11H2,1-3H3/t12-/m1/s1
InChIKeyFHLUWPTYFKEGAR-GFCCVEGCSA-N
MW411.30 g/mol
LogP2.32
Rot. Bonds4

About [(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 1-(4-bromobenzoyl)piperidine-4-carboxylate

[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 1-(4-bromobenzoyl)piperidine-4-carboxylate (PubChem CID 8923429) has the molecular formula C18H23BrN2O4 and a molecular weight of 411.30 g/mol. Its IUPAC name is [(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 1-(4-bromobenzoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 1-(4-bromobenzoyl)piperidine-4-carboxylate
PubChem CID8923429
Molecular FormulaC18H23BrN2O4
Molecular Weight411.30 g/mol
Exact Mass410.08
IUPAC Name[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 1-(4-bromobenzoyl)piperidine-4-carboxylate
SMILESC[C@@H](OC(=O)C1CCN(C(=O)c2ccc(Br)cc2)CC1)C(=O)N(C)C
InChIInChI=1S/C18H23BrN2O4/c1-12(16(22)20(2)3)25-18(24)14-8-10-21(11-9-14)17(23)13-4-6-15(19)7-5-13/h4-7,12,14H,8-11H2,1-3H3/t12-/m1/s1
InChIKeyFHLUWPTYFKEGAR-GFCCVEGCSA-N
XLogP2.32
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.30
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] 1-(4-bromobenzoyl)piperidine-4-carboxylate
CID 24604179
(4-bromophenyl)-[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]methanone
CID 60954454
1-(4-bromobenzoyl)-N',N'-dimethylpiperidine-4-carbohydrazide
CID 9180450
[(2S)-1-amino-1-oxopropan-2-yl] 1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 42543591
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate
CID 8635136
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate
CID 8635137
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 7360104
N-(4-acetamidophenyl)-1-(4-bromobenzoyl)piperidine-4-carboxamide
CID 35049074
(4-propoxyphenyl) 1-(4-bromobenzoyl)piperidine-4-carboxylate
CID 33176953
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 7360041
[(2R)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate
CID 8887423
[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 55420124

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 1-(4-bromobenzoyl)piperidine-4-carboxylate?
The IUPAC name of [(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 1-(4-bromobenzoyl)piperidine-4-carboxylate (CID 8923429) is [(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 1-(4-bromobenzoyl)piperidine-4-carboxylate.
What is the SMILES notation for [(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 1-(4-bromobenzoyl)piperidine-4-carboxylate?
The canonical SMILES for [(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 1-(4-bromobenzoyl)piperidine-4-carboxylate is C[C@@H](OC(=O)C1CCN(C(=O)c2ccc(Br)cc2)CC1)C(=O)N(C)C.
What is the InChIKey of [(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 1-(4-bromobenzoyl)piperidine-4-carboxylate?
The InChIKey is FHLUWPTYFKEGAR-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H23BrN2O4/c1-12(16(22)20(2)3)25-18(24)14-8-10-21(11-9-14)17(23)13-4-6-15(19)7-5-13/h4-7,12,14H,8-11H2,1-3H3/t12-/m1/s1.
What are the key properties of [(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 1-(4-bromobenzoyl)piperidine-4-carboxylate?
[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 1-(4-bromobenzoyl)piperidine-4-carboxylate has a molecular weight of 411.30 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 1-(4-bromobenzoyl)piperidine-4-carboxylate is sourced from PubChem (CID 8923429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).