4-bromo-N-(4-hydroxy-1-methoxybutan-2-yl)-1-propan-2-ylpyrrole-2-carboxamide

C13H21BrN2O3 — CID 113264472

IUPAC4-bromo-N-(4-hydroxy-1-methoxybutan-2-yl)-1-propan-2-ylpyrrole-2-carboxamide
SMILESCOCC(CCO)NC(=O)c1cc(Br)cn1C(C)C
InChIInChI=1S/C13H21BrN2O3/c1-9(2)16-7-10(14)6-12(16)13(18)15-11(4-5-17)8-19-3/h6-7,9,11,17H,4-5,8H2,1-3H3,(H,15,18)
InChIKeyDJKZXIXKIPESSR-UHFFFAOYSA-N
MW333.23 g/mol
LogP1.96
Rot. Bonds7

About 4-bromo-N-(4-hydroxy-1-methoxybutan-2-yl)-1-propan-2-ylpyrrole-2-carboxamide

4-bromo-N-(4-hydroxy-1-methoxybutan-2-yl)-1-propan-2-ylpyrrole-2-carboxamide (PubChem CID 113264472) has the molecular formula C13H21BrN2O3 and a molecular weight of 333.23 g/mol. Its IUPAC name is 4-bromo-N-(4-hydroxy-1-methoxybutan-2-yl)-1-propan-2-ylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-(4-hydroxy-1-methoxybutan-2-yl)-1-propan-2-ylpyrrole-2-carboxamide
PubChem CID113264472
Molecular FormulaC13H21BrN2O3
Molecular Weight333.23 g/mol
Exact Mass332.07
IUPAC Name4-bromo-N-(4-hydroxy-1-methoxybutan-2-yl)-1-propan-2-ylpyrrole-2-carboxamide
SMILESCOCC(CCO)NC(=O)c1cc(Br)cn1C(C)C
InChIInChI=1S/C13H21BrN2O3/c1-9(2)16-7-10(14)6-12(16)13(18)15-11(4-5-17)8-19-3/h6-7,9,11,17H,4-5,8H2,1-3H3,(H,15,18)
InChIKeyDJKZXIXKIPESSR-UHFFFAOYSA-N
XLogP1.96
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.23
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-(1-hydroxy-3-methoxypropan-2-yl)-1-propan-2-ylpyrrole-2-carboxamide
CID 106182879
N-(1-amino-4-methylpentan-2-yl)-4-bromo-1-propan-2-ylpyrrole-2-carboxamide
CID 63888921
4-bromo-N-(4-methylsulfinylbutan-2-yl)-1-propan-2-ylpyrrole-2-carboxamide
CID 115674273
4-bromo-N-heptan-2-yl-1-propan-2-ylpyrrole-2-carboxamide
CID 55222608
4-bromo-N-(2-hydroxyethyl)-N-(2-methoxyethyl)-1-propan-2-ylpyrrole-2-carboxamide
CID 115772438
N-[(2S)-1-aminopropan-2-yl]-4-bromo-1-propan-2-ylpyrrole-2-carboxamide;hydrochloride
CID 120508068
5-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]hexanoic acid
CID 82855293
N-(1-amino-3-methylbutan-2-yl)-4-bromo-1-propan-2-ylpyrrole-2-carboxamide
CID 65191182
N-(3-aminobutyl)-4-bromo-1-propan-2-ylpyrrole-2-carboxamide
CID 63253541
4-amino-N-(1-methoxypropan-2-yl)-1-propan-2-ylpyrrole-2-carboxamide
CID 43642719
4-bromo-N-(4-hydroxy-1-methoxybutan-2-yl)-2-methylbenzamide
CID 103799241
2-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid
CID 43640119

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(4-hydroxy-1-methoxybutan-2-yl)-1-propan-2-ylpyrrole-2-carboxamide?
The IUPAC name of 4-bromo-N-(4-hydroxy-1-methoxybutan-2-yl)-1-propan-2-ylpyrrole-2-carboxamide (CID 113264472) is 4-bromo-N-(4-hydroxy-1-methoxybutan-2-yl)-1-propan-2-ylpyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-N-(4-hydroxy-1-methoxybutan-2-yl)-1-propan-2-ylpyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-N-(4-hydroxy-1-methoxybutan-2-yl)-1-propan-2-ylpyrrole-2-carboxamide is COCC(CCO)NC(=O)c1cc(Br)cn1C(C)C.
What is the InChIKey of 4-bromo-N-(4-hydroxy-1-methoxybutan-2-yl)-1-propan-2-ylpyrrole-2-carboxamide?
The InChIKey is DJKZXIXKIPESSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2O3/c1-9(2)16-7-10(14)6-12(16)13(18)15-11(4-5-17)8-19-3/h6-7,9,11,17H,4-5,8H2,1-3H3,(H,15,18).
What are the key properties of 4-bromo-N-(4-hydroxy-1-methoxybutan-2-yl)-1-propan-2-ylpyrrole-2-carboxamide?
4-bromo-N-(4-hydroxy-1-methoxybutan-2-yl)-1-propan-2-ylpyrrole-2-carboxamide has a molecular weight of 333.23 g/mol, XLogP of 1.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(4-hydroxy-1-methoxybutan-2-yl)-1-propan-2-ylpyrrole-2-carboxamide is sourced from PubChem (CID 113264472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).