N-[(1-butyl-3,4-dihydroxypyrrolidin-2-yl)methyl]butanamide

C13H26N2O3 — CID 77285633

IUPACN-[(1-butyl-3,4-dihydroxypyrrolidin-2-yl)methyl]butanamide
SMILESCCCCN1CC(O)C(O)C1CNC(=O)CCC
InChIInChI=1S/C13H26N2O3/c1-3-5-7-15-9-11(16)13(18)10(15)8-14-12(17)6-4-2/h10-11,13,16,18H,3-9H2,1-2H3,(H,14,17)
InChIKeyXBBJYSBJRFLFLC-UHFFFAOYSA-N
MW258.36 g/mol
LogP0.11
Rot. Bonds7

About N-[(1-butyl-3,4-dihydroxypyrrolidin-2-yl)methyl]butanamide

N-[(1-butyl-3,4-dihydroxypyrrolidin-2-yl)methyl]butanamide (PubChem CID 77285633) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is N-[(1-butyl-3,4-dihydroxypyrrolidin-2-yl)methyl]butanamide.

Molecular Properties

Compound NameN-[(1-butyl-3,4-dihydroxypyrrolidin-2-yl)methyl]butanamide
PubChem CID77285633
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC NameN-[(1-butyl-3,4-dihydroxypyrrolidin-2-yl)methyl]butanamide
SMILESCCCCN1CC(O)C(O)C1CNC(=O)CCC
InChIInChI=1S/C13H26N2O3/c1-3-5-7-15-9-11(16)13(18)10(15)8-14-12(17)6-4-2/h10-11,13,16,18H,3-9H2,1-2H3,(H,14,17)
InChIKeyXBBJYSBJRFLFLC-UHFFFAOYSA-N
XLogP0.11
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[(2R,3R,4S)-1-butyl-3,4-dihydroxypyrrolidin-2-yl]methyl]benzamide
CID 67405820
(2S,3S,4R,5S)-1-butyl-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 11816841
(3R,4R,5S)-2-(hydroxymethyl)-1-pentylpiperidine-3,4,5-triol
CID 173374212
(2R,3R,4S)-1-nonyl-2-propylpyrrolidine-3,4-diol
CID 67340954
N-[[3,4-dihydroxy-1-(2-hydroxyethyl)pyrrolidin-2-yl]methyl]acetamide
CID 75171674
2-(hydroxymethyl)-1-octylpiperidine-3,4,5-triol
CID 12766488
1-decyl-3,4,5-trihydroxypiperidine-2-carbaldehyde
CID 174601055
butyl (2R,3R,4R,5S)-1-butyl-3,4,5-trihydroxypiperidine-2-carboxylate
CID 141246983
N-[[(2S,3R,4S)-3,4-dihydroxy-1-methylpyrrolidin-2-yl]methyl]acetamide
CID 67409156
(2S,3R,4R,5S)-2-(hydroxymethyl)-1-(6-propoxyhexyl)piperidine-3,4,5-triol
CID 95162773
(3S,4S,5S)-1-butyl-4-fluoro-5-(hydroxymethyl)pyrrolidin-3-ol
CID 56653039
(2S,3S,4S)-1-butyl-2-(hydroxymethyl)pyrrolidine-3,4-diol;(2S,3S,4S)-2-methyl-1-(2,2,2-trifluoroethyl)pyrrolidine-3,4-diol
CID 67670723

Frequently Asked Questions

What is the IUPAC name of N-[(1-butyl-3,4-dihydroxypyrrolidin-2-yl)methyl]butanamide?
The IUPAC name of N-[(1-butyl-3,4-dihydroxypyrrolidin-2-yl)methyl]butanamide (CID 77285633) is N-[(1-butyl-3,4-dihydroxypyrrolidin-2-yl)methyl]butanamide.
What is the SMILES notation for N-[(1-butyl-3,4-dihydroxypyrrolidin-2-yl)methyl]butanamide?
The canonical SMILES for N-[(1-butyl-3,4-dihydroxypyrrolidin-2-yl)methyl]butanamide is CCCCN1CC(O)C(O)C1CNC(=O)CCC.
What is the InChIKey of N-[(1-butyl-3,4-dihydroxypyrrolidin-2-yl)methyl]butanamide?
The InChIKey is XBBJYSBJRFLFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-3-5-7-15-9-11(16)13(18)10(15)8-14-12(17)6-4-2/h10-11,13,16,18H,3-9H2,1-2H3,(H,14,17).
What are the key properties of N-[(1-butyl-3,4-dihydroxypyrrolidin-2-yl)methyl]butanamide?
N-[(1-butyl-3,4-dihydroxypyrrolidin-2-yl)methyl]butanamide has a molecular weight of 258.36 g/mol, XLogP of 0.11, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-butyl-3,4-dihydroxypyrrolidin-2-yl)methyl]butanamide is sourced from PubChem (CID 77285633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).