[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate

C17H21BrN2O4 — CID 9364264

IUPAC[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate
SMILESC[C@@H]1CCCN(C(=O)COC(=O)CNC(=O)c2ccc(Br)cc2)C1
InChIInChI=1S/C17H21BrN2O4/c1-12-3-2-8-20(10-12)15(21)11-24-16(22)9-19-17(23)13-4-6-14(18)7-5-13/h4-7,12H,2-3,8-11H2,1H3,(H,19,23)/t12-/m1/s1
InChIKeyKOJJESWELPATCD-GFCCVEGCSA-N
MW397.27 g/mol
LogP1.98
Rot. Bonds5

About [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate

[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate (PubChem CID 9364264) has the molecular formula C17H21BrN2O4 and a molecular weight of 397.27 g/mol. Its IUPAC name is [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate
PubChem CID9364264
Molecular FormulaC17H21BrN2O4
Molecular Weight397.27 g/mol
Exact Mass396.07
IUPAC Name[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate
SMILESC[C@@H]1CCCN(C(=O)COC(=O)CNC(=O)c2ccc(Br)cc2)C1
InChIInChI=1S/C17H21BrN2O4/c1-12-3-2-8-20(10-12)15(21)11-24-16(22)9-19-17(23)13-4-6-14(18)7-5-13/h4-7,12H,2-3,8-11H2,1H3,(H,19,23)/t12-/m1/s1
InChIKeyKOJJESWELPATCD-GFCCVEGCSA-N
XLogP1.98
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.27
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]acetate
CID 8788846
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 55320542
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 46791759
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-[(3-methylbenzoyl)amino]acetate
CID 16536941
ethyl 4-[2-[2-[(4-bromobenzoyl)amino]acetyl]oxyacetyl]piperazine-1-carboxylate
CID 29461635
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-[(4-tert-butylbenzoyl)amino]acetate
CID 42901502
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-[(2-ethoxybenzoyl)amino]acetate
CID 7807864
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 7880537
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 2-[(4-bromobenzoyl)amino]acetate
CID 34370661
[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4-phenoxybenzoyl)amino]acetate
CID 8790334
(2-oxo-2-pyrrolidin-1-ylethyl) 2-[(4-phenylbenzoyl)amino]acetate
CID 2417351
[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 2-[(4-ethoxybenzoyl)amino]acetate
CID 8574477

Frequently Asked Questions

What is the IUPAC name of [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate?
The IUPAC name of [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate (CID 9364264) is [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate.
What is the SMILES notation for [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate?
The canonical SMILES for [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate is C[C@@H]1CCCN(C(=O)COC(=O)CNC(=O)c2ccc(Br)cc2)C1.
What is the InChIKey of [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate?
The InChIKey is KOJJESWELPATCD-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H21BrN2O4/c1-12-3-2-8-20(10-12)15(21)11-24-16(22)9-19-17(23)13-4-6-14(18)7-5-13/h4-7,12H,2-3,8-11H2,1H3,(H,19,23)/t12-/m1/s1.
What are the key properties of [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate?
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate has a molecular weight of 397.27 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate is sourced from PubChem (CID 9364264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).