ethyl (3R)-1-[2-(2-bromoanilino)-2-oxoethyl]piperidine-3-carboxylate

C16H21BrN2O3 — CID 8533058

IUPACethyl (3R)-1-[2-(2-bromoanilino)-2-oxoethyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(CC(=O)Nc2ccccc2Br)C1
InChIInChI=1S/C16H21BrN2O3/c1-2-22-16(21)12-6-5-9-19(10-12)11-15(20)18-14-8-4-3-7-13(14)17/h3-4,7-8,12H,2,5-6,9-11H2,1H3,(H,18,20)/t12-/m1/s1
InChIKeyYNHJIQGJLQMJPI-GFCCVEGCSA-N
MW369.26 g/mol
LogP2.66
Rot. Bonds5

About ethyl (3R)-1-[2-(2-bromoanilino)-2-oxoethyl]piperidine-3-carboxylate

ethyl (3R)-1-[2-(2-bromoanilino)-2-oxoethyl]piperidine-3-carboxylate (PubChem CID 8533058) has the molecular formula C16H21BrN2O3 and a molecular weight of 369.26 g/mol. Its IUPAC name is ethyl (3R)-1-[2-(2-bromoanilino)-2-oxoethyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[2-(2-bromoanilino)-2-oxoethyl]piperidine-3-carboxylate
PubChem CID8533058
Molecular FormulaC16H21BrN2O3
Molecular Weight369.26 g/mol
Exact Mass368.07
IUPAC Nameethyl (3R)-1-[2-(2-bromoanilino)-2-oxoethyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(CC(=O)Nc2ccccc2Br)C1
InChIInChI=1S/C16H21BrN2O3/c1-2-22-16(21)12-6-5-9-19(10-12)11-15(20)18-14-8-4-3-7-13(14)17/h3-4,7-8,12H,2,5-6,9-11H2,1H3,(H,18,20)/t12-/m1/s1
InChIKeyYNHJIQGJLQMJPI-GFCCVEGCSA-N
XLogP2.66
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.26
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-[2-(2-chloroanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 51170832
ethyl (3R)-1-[2-(2-iodoanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 8533163
ethyl (3S)-1-[2-oxo-2-(2-phenylanilino)ethyl]piperidine-3-carboxylate
CID 8533241
ethyl (3S)-1-[2-oxo-2-(2-propan-2-ylanilino)ethyl]piperidine-3-carboxylate
CID 8532875
ethyl (3S)-1-[2-[2-(2-amino-2-oxoethyl)sulfanylanilino]-2-oxoethyl]piperidine-3-carboxylate
CID 9035095
ethyl (3R)-1-[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]piperidine-3-carboxylate
CID 8532262
ethyl (3S)-1-[2-(benzylamino)-2-oxoethyl]piperidine-3-carboxylate
CID 8532808
ethyl (3S)-1-[3-(2-chloroanilino)-3-oxopropyl]piperidine-3-carboxylate
CID 771185
ethyl 1-[2-(3-iodoanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 46801115
ethyl 1-[3-(2-chloroanilino)-3-oxopropyl]piperidine-3-carboxylate
CID 2902079
ethyl (3R)-1-[2-(3-methylsulfonylanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 8561487
ethyl 1-[2-[(2-methoxycarbonylthiophen-3-yl)amino]-2-oxoethyl]piperidine-3-carboxylate
CID 24565121

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[2-(2-bromoanilino)-2-oxoethyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[2-(2-bromoanilino)-2-oxoethyl]piperidine-3-carboxylate (CID 8533058) is ethyl (3R)-1-[2-(2-bromoanilino)-2-oxoethyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[2-(2-bromoanilino)-2-oxoethyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[2-(2-bromoanilino)-2-oxoethyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(CC(=O)Nc2ccccc2Br)C1.
What is the InChIKey of ethyl (3R)-1-[2-(2-bromoanilino)-2-oxoethyl]piperidine-3-carboxylate?
The InChIKey is YNHJIQGJLQMJPI-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H21BrN2O3/c1-2-22-16(21)12-6-5-9-19(10-12)11-15(20)18-14-8-4-3-7-13(14)17/h3-4,7-8,12H,2,5-6,9-11H2,1H3,(H,18,20)/t12-/m1/s1.
What are the key properties of ethyl (3R)-1-[2-(2-bromoanilino)-2-oxoethyl]piperidine-3-carboxylate?
ethyl (3R)-1-[2-(2-bromoanilino)-2-oxoethyl]piperidine-3-carboxylate has a molecular weight of 369.26 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[2-(2-bromoanilino)-2-oxoethyl]piperidine-3-carboxylate is sourced from PubChem (CID 8533058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).