(4-bromo-1-methylpyrrol-2-yl)-[4-[(1S)-1-hydroxyethyl]piperidin-1-yl]methanone

C13H19BrN2O2 — CID 96565183

IUPAC(4-bromo-1-methylpyrrol-2-yl)-[4-[(1S)-1-hydroxyethyl]piperidin-1-yl]methanone
SMILESC[C@H](O)C1CCN(C(=O)c2cc(Br)cn2C)CC1
InChIInChI=1S/C13H19BrN2O2/c1-9(17)10-3-5-16(6-4-10)13(18)12-7-11(14)8-15(12)2/h7-10,17H,3-6H2,1-2H3/t9-/m0/s1
InChIKeyIWJIENQBIZQFSD-VIFPVBQESA-N
MW315.21 g/mol
LogP2.02
Rot. Bonds2

About (4-bromo-1-methylpyrrol-2-yl)-[4-[(1S)-1-hydroxyethyl]piperidin-1-yl]methanone

(4-bromo-1-methylpyrrol-2-yl)-[4-[(1S)-1-hydroxyethyl]piperidin-1-yl]methanone (PubChem CID 96565183) has the molecular formula C13H19BrN2O2 and a molecular weight of 315.21 g/mol. Its IUPAC name is (4-bromo-1-methylpyrrol-2-yl)-[4-[(1S)-1-hydroxyethyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-bromo-1-methylpyrrol-2-yl)-[4-[(1S)-1-hydroxyethyl]piperidin-1-yl]methanone
PubChem CID96565183
Molecular FormulaC13H19BrN2O2
Molecular Weight315.21 g/mol
Exact Mass314.06
IUPAC Name(4-bromo-1-methylpyrrol-2-yl)-[4-[(1S)-1-hydroxyethyl]piperidin-1-yl]methanone
SMILESC[C@H](O)C1CCN(C(=O)c2cc(Br)cn2C)CC1
InChIInChI=1S/C13H19BrN2O2/c1-9(17)10-3-5-16(6-4-10)13(18)12-7-11(14)8-15(12)2/h7-10,17H,3-6H2,1-2H3/t9-/m0/s1
InChIKeyIWJIENQBIZQFSD-VIFPVBQESA-N
XLogP2.02
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(4-bromo-1-methylpyrrole-2-carbonyl)piperazin-1-yl]ethanone
CID 43411268
(4-bromo-1-methylpyrrol-2-yl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62916212
(4-bromo-1-methylpyrrol-2-yl)-(4-propylazepan-1-yl)methanone
CID 49093115
(4-bromo-1-methylpyrrol-2-yl)-(3-propylpyrrolidin-1-yl)methanone
CID 112695890
(4-bromo-1-methylpyrrol-2-yl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106669629
1-(4-bromo-1-methylpyrrole-2-carbonyl)piperidine-3,4-dicarboxylic acid
CID 115918294
(4-bromo-1-methylpyrrol-2-yl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 81483261
(4-chloro-1-methylpyrrol-2-yl)-[4-(1,2-dihydroxyethyl)piperidin-1-yl]methanone
CID 137336230
methyl 4-(4-bromo-1-methylpyrrole-2-carbonyl)piperazine-1-carboxylate
CID 54916661
(4-bromo-1-methylpyrrol-2-yl)-(4-phenylpiperazin-1-yl)methanone
CID 43410970
(4-amino-1-propan-2-ylpyrrol-2-yl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 106835088
3-azabicyclo[3.3.1]nonan-3-yl-(4-bromo-1-methylpyrrol-2-yl)methanone
CID 114196492

Frequently Asked Questions

What is the IUPAC name of (4-bromo-1-methylpyrrol-2-yl)-[4-[(1S)-1-hydroxyethyl]piperidin-1-yl]methanone?
The IUPAC name of (4-bromo-1-methylpyrrol-2-yl)-[4-[(1S)-1-hydroxyethyl]piperidin-1-yl]methanone (CID 96565183) is (4-bromo-1-methylpyrrol-2-yl)-[4-[(1S)-1-hydroxyethyl]piperidin-1-yl]methanone.
What is the SMILES notation for (4-bromo-1-methylpyrrol-2-yl)-[4-[(1S)-1-hydroxyethyl]piperidin-1-yl]methanone?
The canonical SMILES for (4-bromo-1-methylpyrrol-2-yl)-[4-[(1S)-1-hydroxyethyl]piperidin-1-yl]methanone is C[C@H](O)C1CCN(C(=O)c2cc(Br)cn2C)CC1.
What is the InChIKey of (4-bromo-1-methylpyrrol-2-yl)-[4-[(1S)-1-hydroxyethyl]piperidin-1-yl]methanone?
The InChIKey is IWJIENQBIZQFSD-VIFPVBQESA-N. The full InChI is InChI=1S/C13H19BrN2O2/c1-9(17)10-3-5-16(6-4-10)13(18)12-7-11(14)8-15(12)2/h7-10,17H,3-6H2,1-2H3/t9-/m0/s1.
What are the key properties of (4-bromo-1-methylpyrrol-2-yl)-[4-[(1S)-1-hydroxyethyl]piperidin-1-yl]methanone?
(4-bromo-1-methylpyrrol-2-yl)-[4-[(1S)-1-hydroxyethyl]piperidin-1-yl]methanone has a molecular weight of 315.21 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1-methylpyrrol-2-yl)-[4-[(1S)-1-hydroxyethyl]piperidin-1-yl]methanone is sourced from PubChem (CID 96565183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).