4-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1-methylpyrrole-2-carboxamide

C11H17BrN2O2 — CID 79250303

IUPAC4-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1-methylpyrrole-2-carboxamide
SMILESCC(C)[C@@H](CO)NC(=O)c1cc(Br)cn1C
InChIInChI=1S/C11H17BrN2O2/c1-7(2)9(6-15)13-11(16)10-4-8(12)5-14(10)3/h4-5,7,9,15H,6H2,1-3H3,(H,13,16)/t9-/m1/s1
InChIKeyVQBDTLWEFXBHGH-SECBINFHSA-N
MW289.17 g/mol
LogP1.53
Rot. Bonds4

About 4-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1-methylpyrrole-2-carboxamide

4-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1-methylpyrrole-2-carboxamide (PubChem CID 79250303) has the molecular formula C11H17BrN2O2 and a molecular weight of 289.17 g/mol. Its IUPAC name is 4-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1-methylpyrrole-2-carboxamide
PubChem CID79250303
Molecular FormulaC11H17BrN2O2
Molecular Weight289.17 g/mol
Exact Mass288.05
IUPAC Name4-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1-methylpyrrole-2-carboxamide
SMILESCC(C)[C@@H](CO)NC(=O)c1cc(Br)cn1C
InChIInChI=1S/C11H17BrN2O2/c1-7(2)9(6-15)13-11(16)10-4-8(12)5-14(10)3/h4-5,7,9,15H,6H2,1-3H3,(H,13,16)/t9-/m1/s1
InChIKeyVQBDTLWEFXBHGH-SECBINFHSA-N
XLogP1.53
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.17
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-1-methyl-N-(2-methylpentan-3-yl)pyrrole-2-carboxamide
CID 61470818
4-chloro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1-methylpyrrole-2-carboxamide
CID 79246119
(2S)-2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]propanoic acid
CID 30063050
(2R)-2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]propanoic acid
CID 30063046
4-bromo-N-(3,3-dimethylbutan-2-yl)-1-methylpyrrole-2-carboxamide
CID 115622756
4-bromo-1-methyl-N-(4-methylpentan-2-yl)pyrrole-2-carboxamide
CID 43641586
methyl 2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-hydroxypropanoate
CID 43409034
N-(4-amino-4-oxobutan-2-yl)-4-bromo-1-methylpyrrole-2-carboxamide
CID 115666649
3,5-dibromo-N-(1-hydroxy-3-methylbutan-2-yl)benzamide
CID 107973108
2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-hydroxybutanoic acid
CID 43208807
4-bromo-1-methyl-N-[1-(4-propan-2-ylphenyl)ethyl]pyrrole-2-carboxamide
CID 60698414
N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-4-bromo-1-methylpyrrole-2-carboxamide
CID 136580526

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1-methylpyrrole-2-carboxamide (CID 79250303) is 4-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1-methylpyrrole-2-carboxamide is CC(C)[C@@H](CO)NC(=O)c1cc(Br)cn1C.
What is the InChIKey of 4-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1-methylpyrrole-2-carboxamide?
The InChIKey is VQBDTLWEFXBHGH-SECBINFHSA-N. The full InChI is InChI=1S/C11H17BrN2O2/c1-7(2)9(6-15)13-11(16)10-4-8(12)5-14(10)3/h4-5,7,9,15H,6H2,1-3H3,(H,13,16)/t9-/m1/s1.
What are the key properties of 4-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1-methylpyrrole-2-carboxamide?
4-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1-methylpyrrole-2-carboxamide has a molecular weight of 289.17 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 79250303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).