[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-amino-5-bromobenzoate

C16H21BrN2O3 — CID 7149290

IUPAC[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-amino-5-bromobenzoate
SMILESC[C@H]1C[C@H](C)CN(C(=O)COC(=O)c2cc(Br)ccc2N)C1
InChIInChI=1S/C16H21BrN2O3/c1-10-5-11(2)8-19(7-10)15(20)9-22-16(21)13-6-12(17)3-4-14(13)18/h3-4,6,10-11H,5,7-9,18H2,1-2H3/t10-,11-/m0/s1
InChIKeyMWFZNXGBDJALOS-QWRGUYRKSA-N
MW369.26 g/mol
LogP2.69
Rot. Bonds3

About [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-amino-5-bromobenzoate

[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-amino-5-bromobenzoate (PubChem CID 7149290) has the molecular formula C16H21BrN2O3 and a molecular weight of 369.26 g/mol. Its IUPAC name is [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-amino-5-bromobenzoate.

Molecular Properties

Compound Name[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-amino-5-bromobenzoate
PubChem CID7149290
Molecular FormulaC16H21BrN2O3
Molecular Weight369.26 g/mol
Exact Mass368.07
IUPAC Name[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-amino-5-bromobenzoate
SMILESC[C@H]1C[C@H](C)CN(C(=O)COC(=O)c2cc(Br)ccc2N)C1
InChIInChI=1S/C16H21BrN2O3/c1-10-5-11(2)8-19(7-10)15(20)9-22-16(21)13-6-12(17)3-4-14(13)18/h3-4,6,10-11H,5,7-9,18H2,1-2H3/t10-,11-/m0/s1
InChIKeyMWFZNXGBDJALOS-QWRGUYRKSA-N
XLogP2.69
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.26
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2,5-dimethylbenzoate
CID 2434179
[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2,5-dimethylbenzoate
CID 2434178
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-aminobenzoate
CID 7781195
[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(4-bromophenyl)acetate
CID 2460592
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-hydroxy-5-iodobenzoate
CID 23824756
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 7366007
2-(2-amino-4-bromophenyl)sulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 43305952
[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-benzoylbenzoate
CID 7470676
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate
CID 7971857
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7228651
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-hydroxybenzoate
CID 2429703
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 2522249

Frequently Asked Questions

What is the IUPAC name of [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-amino-5-bromobenzoate?
The IUPAC name of [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-amino-5-bromobenzoate (CID 7149290) is [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-amino-5-bromobenzoate.
What is the SMILES notation for [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-amino-5-bromobenzoate?
The canonical SMILES for [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-amino-5-bromobenzoate is C[C@H]1C[C@H](C)CN(C(=O)COC(=O)c2cc(Br)ccc2N)C1.
What is the InChIKey of [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-amino-5-bromobenzoate?
The InChIKey is MWFZNXGBDJALOS-QWRGUYRKSA-N. The full InChI is InChI=1S/C16H21BrN2O3/c1-10-5-11(2)8-19(7-10)15(20)9-22-16(21)13-6-12(17)3-4-14(13)18/h3-4,6,10-11H,5,7-9,18H2,1-2H3/t10-,11-/m0/s1.
What are the key properties of [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-amino-5-bromobenzoate?
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-amino-5-bromobenzoate has a molecular weight of 369.26 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-amino-5-bromobenzoate is sourced from PubChem (CID 7149290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).