N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-1-propylpyrrole-2-carboxamide

C13H22N2O3 — CID 114010730

IUPACN-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-1-propylpyrrole-2-carboxamide
SMILESCCCn1cccc1C(=O)NC(CC)(CO)CO
InChIInChI=1S/C13H22N2O3/c1-3-7-15-8-5-6-11(15)12(18)14-13(4-2,9-16)10-17/h5-6,8,16-17H,3-4,7,9-10H2,1-2H3,(H,14,18)
InChIKeyYKMWJQDUGVXUNV-UHFFFAOYSA-N
MW254.33 g/mol
LogP0.76
Rot. Bonds7

About N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-1-propylpyrrole-2-carboxamide

N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-1-propylpyrrole-2-carboxamide (PubChem CID 114010730) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-1-propylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-1-propylpyrrole-2-carboxamide
PubChem CID114010730
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC NameN-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-1-propylpyrrole-2-carboxamide
SMILESCCCn1cccc1C(=O)NC(CC)(CO)CO
InChIInChI=1S/C13H22N2O3/c1-3-7-15-8-5-6-11(15)12(18)14-13(4-2,9-16)10-17/h5-6,8,16-17H,3-4,7,9-10H2,1-2H3,(H,14,18)
InChIKeyYKMWJQDUGVXUNV-UHFFFAOYSA-N
XLogP0.76
TPSA74.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(hydroxymethyl)pentan-3-yl]-1-propylpyrrole-2-carboxamide
CID 62520316
2-methyl-2-[(1-propylpyrrole-2-carbonyl)amino]butanoic acid
CID 79792812
N-(3-hydroxy-2,2-dimethylpropyl)-1-propylpyrrole-2-carboxamide
CID 113294516
1-(2,2-difluoroethyl)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]pyrrole-2-carboxamide
CID 107846949
N-(2,3-dihydroxypropyl)-1-propylpyrrole-2-carboxamide
CID 66176682
N-[3-(hydroxymethyl)pentan-3-yl]-1-piperidin-4-ylpyrrole-2-carboxamide
CID 62715939
N-[(3R)-piperidin-3-yl]-1-propylpyrrole-2-carboxamide
CID 113436690
N-[[1-(hydroxymethyl)cyclohexyl]methyl]-1-propylpyrrole-2-carboxamide
CID 103968979
N-[3-(hydroxymethyl)pentan-3-yl]-1,5-dimethylpyrrole-2-carboxamide
CID 62518656
N-(4-bromophenyl)-1-propylpyrrole-2-carboxamide
CID 43639066
N-[(2-hydroxyphenyl)methyl]-1-propylpyrrole-2-carboxamide
CID 114332469
1-[(1-propylpyrrole-2-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 43639039

Frequently Asked Questions

What is the IUPAC name of N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-1-propylpyrrole-2-carboxamide?
The IUPAC name of N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-1-propylpyrrole-2-carboxamide (CID 114010730) is N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-1-propylpyrrole-2-carboxamide.
What is the SMILES notation for N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-1-propylpyrrole-2-carboxamide?
The canonical SMILES for N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-1-propylpyrrole-2-carboxamide is CCCn1cccc1C(=O)NC(CC)(CO)CO.
What is the InChIKey of N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-1-propylpyrrole-2-carboxamide?
The InChIKey is YKMWJQDUGVXUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-3-7-15-8-5-6-11(15)12(18)14-13(4-2,9-16)10-17/h5-6,8,16-17H,3-4,7,9-10H2,1-2H3,(H,14,18).
What are the key properties of N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-1-propylpyrrole-2-carboxamide?
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-1-propylpyrrole-2-carboxamide has a molecular weight of 254.33 g/mol, XLogP of 0.76, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-1-propylpyrrole-2-carboxamide is sourced from PubChem (CID 114010730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).