[2-(4-methylpiperidin-1-yl)-2-oxoethyl] (2S)-2-[(4-bromobenzoyl)amino]propanoate

C18H23BrN2O4 — CID 8880225

IUPAC[2-(4-methylpiperidin-1-yl)-2-oxoethyl] (2S)-2-[(4-bromobenzoyl)amino]propanoate
SMILESCC1CCN(C(=O)COC(=O)[C@H](C)NC(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C18H23BrN2O4/c1-12-7-9-21(10-8-12)16(22)11-25-18(24)13(2)20-17(23)14-3-5-15(19)6-4-14/h3-6,12-13H,7-11H2,1-2H3,(H,20,23)/t13-/m0/s1
InChIKeyGWBLXIIFHCLHJU-ZDUSSCGKSA-N
MW411.30 g/mol
LogP2.37
Rot. Bonds5

About [2-(4-methylpiperidin-1-yl)-2-oxoethyl] (2S)-2-[(4-bromobenzoyl)amino]propanoate

[2-(4-methylpiperidin-1-yl)-2-oxoethyl] (2S)-2-[(4-bromobenzoyl)amino]propanoate (PubChem CID 8880225) has the molecular formula C18H23BrN2O4 and a molecular weight of 411.30 g/mol. Its IUPAC name is [2-(4-methylpiperidin-1-yl)-2-oxoethyl] (2S)-2-[(4-bromobenzoyl)amino]propanoate.

Molecular Properties

Compound Name[2-(4-methylpiperidin-1-yl)-2-oxoethyl] (2S)-2-[(4-bromobenzoyl)amino]propanoate
PubChem CID8880225
Molecular FormulaC18H23BrN2O4
Molecular Weight411.30 g/mol
Exact Mass410.08
IUPAC Name[2-(4-methylpiperidin-1-yl)-2-oxoethyl] (2S)-2-[(4-bromobenzoyl)amino]propanoate
SMILESCC1CCN(C(=O)COC(=O)[C@H](C)NC(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C18H23BrN2O4/c1-12-7-9-21(10-8-12)16(22)11-25-18(24)13(2)20-17(23)14-3-5-15(19)6-4-14/h3-6,12-13H,7-11H2,1-2H3,(H,20,23)/t13-/m0/s1
InChIKeyGWBLXIIFHCLHJU-ZDUSSCGKSA-N
XLogP2.37
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.30
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-oxo-2-pyrrolidin-1-ylethyl) (2S)-2-[(4-bromobenzoyl)amino]-3-methylbutanoate
CID 8880017
2-oxopropyl (2S)-2-[(4-bromobenzoyl)amino]propanoate
CID 8880148
ethyl 2-[(4-bromobenzoyl)amino]propanoate
CID 19166830
methyl 2-[(4-bromobenzoyl)amino]propanoate
CID 531405
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate
CID 9364264
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] (2S)-2-[(4-bromobenzoyl)amino]propanoate
CID 8880198
4-bromo-N-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)benzamide
CID 51147959
[2-oxo-2-(prop-2-ynylamino)ethyl] (2S)-2-[(4-bromobenzoyl)amino]propanoate
CID 8880507
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] (2S)-2-[2-nitro-4-(trifluoromethyl)anilino]propanoate
CID 7566864
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2370489
[2-(4-bromoanilino)-2-oxoethyl] (2S)-2-benzamidopropanoate
CID 2593861
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-cyanobenzoate
CID 2380096

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] (2S)-2-[(4-bromobenzoyl)amino]propanoate?
The IUPAC name of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] (2S)-2-[(4-bromobenzoyl)amino]propanoate (CID 8880225) is [2-(4-methylpiperidin-1-yl)-2-oxoethyl] (2S)-2-[(4-bromobenzoyl)amino]propanoate.
What is the SMILES notation for [2-(4-methylpiperidin-1-yl)-2-oxoethyl] (2S)-2-[(4-bromobenzoyl)amino]propanoate?
The canonical SMILES for [2-(4-methylpiperidin-1-yl)-2-oxoethyl] (2S)-2-[(4-bromobenzoyl)amino]propanoate is CC1CCN(C(=O)COC(=O)[C@H](C)NC(=O)c2ccc(Br)cc2)CC1.
What is the InChIKey of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] (2S)-2-[(4-bromobenzoyl)amino]propanoate?
The InChIKey is GWBLXIIFHCLHJU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H23BrN2O4/c1-12-7-9-21(10-8-12)16(22)11-25-18(24)13(2)20-17(23)14-3-5-15(19)6-4-14/h3-6,12-13H,7-11H2,1-2H3,(H,20,23)/t13-/m0/s1.
What are the key properties of [2-(4-methylpiperidin-1-yl)-2-oxoethyl] (2S)-2-[(4-bromobenzoyl)amino]propanoate?
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] (2S)-2-[(4-bromobenzoyl)amino]propanoate has a molecular weight of 411.30 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylpiperidin-1-yl)-2-oxoethyl] (2S)-2-[(4-bromobenzoyl)amino]propanoate is sourced from PubChem (CID 8880225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).