ethyl 4-(2-bromopropanoylamino)piperidine-1-carboxylate

C11H19BrN2O3 — CID 103693309

IUPACethyl 4-(2-bromopropanoylamino)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)C(C)Br)CC1
InChIInChI=1S/C11H19BrN2O3/c1-3-17-11(16)14-6-4-9(5-7-14)13-10(15)8(2)12/h8-9H,3-7H2,1-2H3,(H,13,15)
InChIKeyHYJHILNKVKUPEK-UHFFFAOYSA-N
MW307.19 g/mol
LogP1.51
Rot. Bonds3

About ethyl 4-(2-bromopropanoylamino)piperidine-1-carboxylate

ethyl 4-(2-bromopropanoylamino)piperidine-1-carboxylate (PubChem CID 103693309) has the molecular formula C11H19BrN2O3 and a molecular weight of 307.19 g/mol. Its IUPAC name is ethyl 4-(2-bromopropanoylamino)piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-bromopropanoylamino)piperidine-1-carboxylate
PubChem CID103693309
Molecular FormulaC11H19BrN2O3
Molecular Weight307.19 g/mol
Exact Mass306.06
IUPAC Nameethyl 4-(2-bromopropanoylamino)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)C(C)Br)CC1
InChIInChI=1S/C11H19BrN2O3/c1-3-17-11(16)14-6-4-9(5-7-14)13-10(15)8(2)12/h8-9H,3-7H2,1-2H3,(H,13,15)
InChIKeyHYJHILNKVKUPEK-UHFFFAOYSA-N
XLogP1.51
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.19
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[(2S)-2-aminobutanoyl]amino]piperidine-1-carboxylate
CID 79025288
ethyl 4-(2-chloropropanoylcarbamoylamino)piperidine-1-carboxylate
CID 43328963
ethyl 4-[(1-ethoxycarbonylpiperidin-4-yl)carbamoyl]piperazine-1-carboxylate
CID 108989873
ethyl 4-[[(2S)-2-aminopentanoyl]amino]piperidine-1-carboxylate
CID 93255529
ethyl 4-(3-methylbutan-2-ylamino)piperidine-1-carboxylate
CID 43196751
ethyl 4-(ethylcarbamoylamino)piperidine-1-carboxylate
CID 47103610
ethyl 4-(2-hydroxypropylamino)piperidine-1-carboxylate
CID 43776223
ethyl 4-(2-bromopropanoylamino)cyclohexane-1-carboxylate
CID 107904147
ethyl 4-[[4-(propan-2-ylcarbamoyl)cyclohexanecarbonyl]amino]piperidine-1-carboxylate
CID 109144510
ethyl 4-(3,3-dimethylbutanoylamino)piperidine-1-carboxylate
CID 110756025
ethyl 4-(piperidine-1-carbonylamino)piperidine-1-carboxylate
CID 108987901
ethyl 4-[[1-(carbamoylamino)-1-oxopropan-2-yl]amino]piperidine-1-carboxylate
CID 43086420

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-bromopropanoylamino)piperidine-1-carboxylate?
The IUPAC name of ethyl 4-(2-bromopropanoylamino)piperidine-1-carboxylate (CID 103693309) is ethyl 4-(2-bromopropanoylamino)piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-(2-bromopropanoylamino)piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-(2-bromopropanoylamino)piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)C(C)Br)CC1.
What is the InChIKey of ethyl 4-(2-bromopropanoylamino)piperidine-1-carboxylate?
The InChIKey is HYJHILNKVKUPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BrN2O3/c1-3-17-11(16)14-6-4-9(5-7-14)13-10(15)8(2)12/h8-9H,3-7H2,1-2H3,(H,13,15).
What are the key properties of ethyl 4-(2-bromopropanoylamino)piperidine-1-carboxylate?
ethyl 4-(2-bromopropanoylamino)piperidine-1-carboxylate has a molecular weight of 307.19 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-bromopropanoylamino)piperidine-1-carboxylate is sourced from PubChem (CID 103693309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).