(4-bromo-1-propan-2-ylpyrrol-2-yl)-[4-(hydroxymethyl)piperidin-1-yl]methanone

C14H21BrN2O2 — CID 43641438

IUPAC(4-bromo-1-propan-2-ylpyrrol-2-yl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
SMILESCC(C)n1cc(Br)cc1C(=O)N1CCC(CO)CC1
InChIInChI=1S/C14H21BrN2O2/c1-10(2)17-8-12(15)7-13(17)14(19)16-5-3-11(9-18)4-6-16/h7-8,10-11,18H,3-6,9H2,1-2H3
InChIKeyCZHVODJXJMTGBI-UHFFFAOYSA-N
MW329.24 g/mol
LogP2.68
Rot. Bonds3

About (4-bromo-1-propan-2-ylpyrrol-2-yl)-[4-(hydroxymethyl)piperidin-1-yl]methanone

(4-bromo-1-propan-2-ylpyrrol-2-yl)-[4-(hydroxymethyl)piperidin-1-yl]methanone (PubChem CID 43641438) has the molecular formula C14H21BrN2O2 and a molecular weight of 329.24 g/mol. Its IUPAC name is (4-bromo-1-propan-2-ylpyrrol-2-yl)-[4-(hydroxymethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-bromo-1-propan-2-ylpyrrol-2-yl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
PubChem CID43641438
Molecular FormulaC14H21BrN2O2
Molecular Weight329.24 g/mol
Exact Mass328.08
IUPAC Name(4-bromo-1-propan-2-ylpyrrol-2-yl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
SMILESCC(C)n1cc(Br)cc1C(=O)N1CCC(CO)CC1
InChIInChI=1S/C14H21BrN2O2/c1-10(2)17-8-12(15)7-13(17)14(19)16-5-3-11(9-18)4-6-16/h7-8,10-11,18H,3-6,9H2,1-2H3
InChIKeyCZHVODJXJMTGBI-UHFFFAOYSA-N
XLogP2.68
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-bromo-1-propan-2-ylpyrrol-2-yl)-[4-(cyclopropylmethyl)piperazin-1-yl]methanone
CID 60955212
1-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)piperidine-4-carboxamide
CID 43640533
(4-bromo-1-propan-2-ylpyrrol-2-yl)-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone;hydrochloride
CID 119624857
(4-bromo-1-ethylpyrrol-2-yl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 43641435
ethyl 1-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)piperidine-4-carboxylate
CID 86998647
(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)-(1,4-diazepan-1-yl)methanone;hydrochloride
CID 119418052
(4-amino-1-propan-2-ylpyrrol-2-yl)-[4-[(dimethylamino)methyl]piperidin-1-yl]methanone
CID 61114045
(4-bromo-1-propan-2-ylpyrrol-2-yl)-(3-methoxypiperidin-1-yl)methanone
CID 103707288
(4-bromo-1-propan-2-ylpyrrol-2-yl)-(1,4-oxazepan-4-yl)methanone
CID 62974750
(4-bromo-1-propan-2-ylpyrrol-2-yl)-[4-methyl-4-(methylamino)piperidin-1-yl]methanone
CID 115304310
(4-bromo-1-propan-2-ylpyrrol-2-yl)-[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 128988353

Frequently Asked Questions

What is the IUPAC name of (4-bromo-1-propan-2-ylpyrrol-2-yl)-[4-(hydroxymethyl)piperidin-1-yl]methanone?
The IUPAC name of (4-bromo-1-propan-2-ylpyrrol-2-yl)-[4-(hydroxymethyl)piperidin-1-yl]methanone (CID 43641438) is (4-bromo-1-propan-2-ylpyrrol-2-yl)-[4-(hydroxymethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (4-bromo-1-propan-2-ylpyrrol-2-yl)-[4-(hydroxymethyl)piperidin-1-yl]methanone?
The canonical SMILES for (4-bromo-1-propan-2-ylpyrrol-2-yl)-[4-(hydroxymethyl)piperidin-1-yl]methanone is CC(C)n1cc(Br)cc1C(=O)N1CCC(CO)CC1.
What is the InChIKey of (4-bromo-1-propan-2-ylpyrrol-2-yl)-[4-(hydroxymethyl)piperidin-1-yl]methanone?
The InChIKey is CZHVODJXJMTGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O2/c1-10(2)17-8-12(15)7-13(17)14(19)16-5-3-11(9-18)4-6-16/h7-8,10-11,18H,3-6,9H2,1-2H3.
What are the key properties of (4-bromo-1-propan-2-ylpyrrol-2-yl)-[4-(hydroxymethyl)piperidin-1-yl]methanone?
(4-bromo-1-propan-2-ylpyrrol-2-yl)-[4-(hydroxymethyl)piperidin-1-yl]methanone has a molecular weight of 329.24 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1-propan-2-ylpyrrol-2-yl)-[4-(hydroxymethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 43641438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).