ethyl 1-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)piperidine-4-carboxylate

C16H23BrN2O3 — CID 86998647

IUPACethyl 1-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cc(Br)cn2C(C)C)CC1
InChIInChI=1S/C16H23BrN2O3/c1-4-22-16(21)12-5-7-18(8-6-12)15(20)14-9-13(17)10-19(14)11(2)3/h9-12H,4-8H2,1-3H3
InChIKeyUUEFQVWOVLQUJQ-UHFFFAOYSA-N
MW371.28 g/mol
LogP3.25
Rot. Bonds4

About ethyl 1-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)piperidine-4-carboxylate

ethyl 1-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)piperidine-4-carboxylate (PubChem CID 86998647) has the molecular formula C16H23BrN2O3 and a molecular weight of 371.28 g/mol. Its IUPAC name is ethyl 1-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)piperidine-4-carboxylate
PubChem CID86998647
Molecular FormulaC16H23BrN2O3
Molecular Weight371.28 g/mol
Exact Mass370.09
IUPAC Nameethyl 1-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cc(Br)cn2C(C)C)CC1
InChIInChI=1S/C16H23BrN2O3/c1-4-22-16(21)12-5-7-18(8-6-12)15(20)14-9-13(17)10-19(14)11(2)3/h9-12H,4-8H2,1-3H3
InChIKeyUUEFQVWOVLQUJQ-UHFFFAOYSA-N
XLogP3.25
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.28
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)piperidine-4-carboxamide
CID 43640533
(4-bromo-1-propan-2-ylpyrrol-2-yl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 43641438
(4-bromo-1-propan-2-ylpyrrol-2-yl)-[4-(cyclopropylmethyl)piperazin-1-yl]methanone
CID 60955212
(4-bromo-1-propan-2-ylpyrrol-2-yl)-(3-propan-2-ylpyrrolidin-1-yl)methanone
CID 112697874
(4-bromo-1-propan-2-ylpyrrol-2-yl)-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone;hydrochloride
CID 119624857
ethyl 1-(4-bromo-1-methylpyrrole-2-carbonyl)piperidine-3-carboxylate
CID 43409185
(4-bromo-1-propan-2-ylpyrrol-2-yl)-(3-methoxypiperidin-1-yl)methanone
CID 103707288
(4-bromo-1-propan-2-ylpyrrol-2-yl)-(2-ethylpiperidin-1-yl)methanone
CID 43641494
ethyl 1-(5-bromo-2-fluorobenzoyl)piperidine-4-carboxylate
CID 28826033
ethyl 1-(2-ethylpyrazole-3-carbonyl)piperidine-4-carboxylate
CID 35763507
ethyl 1-(5-bromo-2-methoxybenzoyl)piperidine-4-carboxylate
CID 17230871
ethyl 1-(2,4,5-trimethylbenzoyl)piperidine-4-carboxylate
CID 95970660

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)piperidine-4-carboxylate (CID 86998647) is ethyl 1-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2cc(Br)cn2C(C)C)CC1.
What is the InChIKey of ethyl 1-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)piperidine-4-carboxylate?
The InChIKey is UUEFQVWOVLQUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O3/c1-4-22-16(21)12-5-7-18(8-6-12)15(20)14-9-13(17)10-19(14)11(2)3/h9-12H,4-8H2,1-3H3.
What are the key properties of ethyl 1-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)piperidine-4-carboxylate?
ethyl 1-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)piperidine-4-carboxylate has a molecular weight of 371.28 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)piperidine-4-carboxylate is sourced from PubChem (CID 86998647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).