ethyl 1-[2-(4-bromo-1H-pyrrole-2-carbonyl)oxypropanoyl]piperidine-4-carboxylate

C16H21BrN2O5 — CID 55406560

IUPACethyl 1-[2-(4-bromo-1H-pyrrole-2-carbonyl)oxypropanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C(C)OC(=O)c2cc(Br)c[nH]2)CC1
InChIInChI=1S/C16H21BrN2O5/c1-3-23-15(21)11-4-6-19(7-5-11)14(20)10(2)24-16(22)13-8-12(17)9-18-13/h8-11,18H,3-7H2,1-2H3
InChIKeyGBXJOKOOWLTRSB-UHFFFAOYSA-N
MW401.26 g/mol
LogP2.12
Rot. Bonds5

About ethyl 1-[2-(4-bromo-1H-pyrrole-2-carbonyl)oxypropanoyl]piperidine-4-carboxylate

ethyl 1-[2-(4-bromo-1H-pyrrole-2-carbonyl)oxypropanoyl]piperidine-4-carboxylate (PubChem CID 55406560) has the molecular formula C16H21BrN2O5 and a molecular weight of 401.26 g/mol. Its IUPAC name is ethyl 1-[2-(4-bromo-1H-pyrrole-2-carbonyl)oxypropanoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(4-bromo-1H-pyrrole-2-carbonyl)oxypropanoyl]piperidine-4-carboxylate
PubChem CID55406560
Molecular FormulaC16H21BrN2O5
Molecular Weight401.26 g/mol
Exact Mass400.06
IUPAC Nameethyl 1-[2-(4-bromo-1H-pyrrole-2-carbonyl)oxypropanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C(C)OC(=O)c2cc(Br)c[nH]2)CC1
InChIInChI=1S/C16H21BrN2O5/c1-3-23-15(21)11-4-6-19(7-5-11)14(20)10(2)24-16(22)13-8-12(17)9-18-13/h8-11,18H,3-7H2,1-2H3
InChIKeyGBXJOKOOWLTRSB-UHFFFAOYSA-N
XLogP2.12
TPSA88.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.26
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 4-bromo-1H-pyrrole-2-carboxylate
CID 94172003
ethyl 1-[2-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)oxypropanoyl]piperidine-4-carboxylate
CID 42898291
ethyl 1-[2-(2-fluoro-4-methoxybenzoyl)oxypropanoyl]piperidine-4-carboxylate
CID 55378993
[1-(4-ethoxycarbonylpiperidin-1-yl)-1-oxopropan-2-yl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 55537135
ethyl 1-(2-bromopropanoyl)piperidine-4-carboxylate
CID 103693267
ethyl 4-[(4-bromo-1H-pyrrole-2-carbonyl)amino]cyclohexane-1-carboxylate
CID 60932946
ethyl 1-[2-[4-(3-methylbutoxy)benzoyl]oxypropanoyl]piperidine-4-carboxylate
CID 55307202
ethyl 1-(2-amino-3-methylbutanoyl)piperidine-4-carboxylate
CID 43119956
ethyl 1-[2-[3-(4-fluorophenyl)propanoyloxy]propanoyl]piperidine-4-carboxylate
CID 55380370
ethyl 1-[(2S)-2-(2,3,5-trimethylphenoxy)propanoyl]piperidine-4-carboxylate
CID 93486703
ethyl 1-[2-(3-methylphenoxy)propanoyl]piperidine-4-carboxylate
CID 78784294
ethyl 1-[(2S)-2-(4-methoxyphenoxy)propanoyl]piperidine-4-carboxylate
CID 925118

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(4-bromo-1H-pyrrole-2-carbonyl)oxypropanoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-(4-bromo-1H-pyrrole-2-carbonyl)oxypropanoyl]piperidine-4-carboxylate (CID 55406560) is ethyl 1-[2-(4-bromo-1H-pyrrole-2-carbonyl)oxypropanoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(4-bromo-1H-pyrrole-2-carbonyl)oxypropanoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(4-bromo-1H-pyrrole-2-carbonyl)oxypropanoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)C(C)OC(=O)c2cc(Br)c[nH]2)CC1.
What is the InChIKey of ethyl 1-[2-(4-bromo-1H-pyrrole-2-carbonyl)oxypropanoyl]piperidine-4-carboxylate?
The InChIKey is GBXJOKOOWLTRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O5/c1-3-23-15(21)11-4-6-19(7-5-11)14(20)10(2)24-16(22)13-8-12(17)9-18-13/h8-11,18H,3-7H2,1-2H3.
What are the key properties of ethyl 1-[2-(4-bromo-1H-pyrrole-2-carbonyl)oxypropanoyl]piperidine-4-carboxylate?
ethyl 1-[2-(4-bromo-1H-pyrrole-2-carbonyl)oxypropanoyl]piperidine-4-carboxylate has a molecular weight of 401.26 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(4-bromo-1H-pyrrole-2-carbonyl)oxypropanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 55406560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).