ethyl 4-[[2-(3-bromophenoxy)acetyl]amino]piperidine-1-carboxylate

C16H21BrN2O4 — CID 9012567

IUPACethyl 4-[[2-(3-bromophenoxy)acetyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)COc2cccc(Br)c2)CC1
InChIInChI=1S/C16H21BrN2O4/c1-2-22-16(21)19-8-6-13(7-9-19)18-15(20)11-23-14-5-3-4-12(17)10-14/h3-5,10,13H,2,6-9,11H2,1H3,(H,18,20)
InChIKeyNWSSQQDCQSORDL-UHFFFAOYSA-N
MW385.26 g/mol
LogP2.57
Rot. Bonds5

About ethyl 4-[[2-(3-bromophenoxy)acetyl]amino]piperidine-1-carboxylate

ethyl 4-[[2-(3-bromophenoxy)acetyl]amino]piperidine-1-carboxylate (PubChem CID 9012567) has the molecular formula C16H21BrN2O4 and a molecular weight of 385.26 g/mol. Its IUPAC name is ethyl 4-[[2-(3-bromophenoxy)acetyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-(3-bromophenoxy)acetyl]amino]piperidine-1-carboxylate
PubChem CID9012567
Molecular FormulaC16H21BrN2O4
Molecular Weight385.26 g/mol
Exact Mass384.07
IUPAC Nameethyl 4-[[2-(3-bromophenoxy)acetyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)COc2cccc(Br)c2)CC1
InChIInChI=1S/C16H21BrN2O4/c1-2-22-16(21)19-8-6-13(7-9-19)18-15(20)11-23-14-5-3-4-12(17)10-14/h3-5,10,13H,2,6-9,11H2,1H3,(H,18,20)
InChIKeyNWSSQQDCQSORDL-UHFFFAOYSA-N
XLogP2.57
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.26
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[[2-(3-ethoxyphenoxy)acetyl]amino]piperidine-1-carboxylate
CID 112977740
ethyl 4-[[2-(4-phenylphenoxy)acetyl]amino]piperidine-1-carboxylate
CID 4009402
ethyl 4-(3-bromoanilino)piperidine-1-carboxylate
CID 43762800
2-(3-bromophenoxy)-N-(1-propylpiperidin-1-ium-4-yl)acetamide
CID 9264469
ethyl 4-[[2-(4-propan-2-ylphenoxy)acetyl]amino]piperidine-1-carboxylate
CID 32964517
2-(3-methylphenoxy)-N-(1-methylpiperidin-4-yl)acetamide
CID 47114454
2-(3-methylphenoxy)-N-(1-pentanoylpiperidin-4-yl)acetamide
CID 110819560
cis-(1R,3S)-3-[[2-(3-bromophenoxy)acetyl]amino]cyclopentane-1-carboxylic acid
CID 106321314
ethyl 4-(3-phenoxypropanoylamino)piperidine-1-carboxylate
CID 31542229
2-chloroethyl 4-[[2-(3,4-dimethylphenoxy)acetyl]amino]piperidine-1-carboxylate
CID 108560897
2-(4-ethoxyphenoxy)-N-[1-(2-phenoxyacetyl)piperidin-4-yl]acetamide
CID 108556308
ethyl 4-[[2-(3-methoxyanilino)acetyl]amino]piperidine-1-carboxylate
CID 109003753

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(3-bromophenoxy)acetyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[2-(3-bromophenoxy)acetyl]amino]piperidine-1-carboxylate (CID 9012567) is ethyl 4-[[2-(3-bromophenoxy)acetyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[2-(3-bromophenoxy)acetyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[2-(3-bromophenoxy)acetyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)COc2cccc(Br)c2)CC1.
What is the InChIKey of ethyl 4-[[2-(3-bromophenoxy)acetyl]amino]piperidine-1-carboxylate?
The InChIKey is NWSSQQDCQSORDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O4/c1-2-22-16(21)19-8-6-13(7-9-19)18-15(20)11-23-14-5-3-4-12(17)10-14/h3-5,10,13H,2,6-9,11H2,1H3,(H,18,20).
What are the key properties of ethyl 4-[[2-(3-bromophenoxy)acetyl]amino]piperidine-1-carboxylate?
ethyl 4-[[2-(3-bromophenoxy)acetyl]amino]piperidine-1-carboxylate has a molecular weight of 385.26 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(3-bromophenoxy)acetyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 9012567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).