N-butyl-2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-nonylpyrrolidin-2-yl]acetamide

C20H40N2O4 — CID 46199443

IUPACN-butyl-2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-nonylpyrrolidin-2-yl]acetamide
SMILESCCCCCCCCCN1[C@H](CC(=O)NCCCC)[C@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/C20H40N2O4/c1-3-5-7-8-9-10-11-13-22-16(14-18(24)21-12-6-4-2)19(25)20(26)17(22)15-23/h16-17,19-20,23,25-26H,3-15H2,1-2H3,(H,21,24)/t16-,17-,19+,20-/m1/s1
InChIKeyXDEGMWZRETYCSD-IZBJGVDFSA-N
MW372.55 g/mol
LogP1.81
Rot. Bonds14

About N-butyl-2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-nonylpyrrolidin-2-yl]acetamide

N-butyl-2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-nonylpyrrolidin-2-yl]acetamide (PubChem CID 46199443) has the molecular formula C20H40N2O4 and a molecular weight of 372.55 g/mol. Its IUPAC name is N-butyl-2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-nonylpyrrolidin-2-yl]acetamide.

Molecular Properties

Compound NameN-butyl-2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-nonylpyrrolidin-2-yl]acetamide
PubChem CID46199443
Molecular FormulaC20H40N2O4
Molecular Weight372.55 g/mol
Exact Mass372.30
IUPAC NameN-butyl-2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-nonylpyrrolidin-2-yl]acetamide
SMILESCCCCCCCCCN1[C@H](CC(=O)NCCCC)[C@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/C20H40N2O4/c1-3-5-7-8-9-10-11-13-22-16(14-18(24)21-12-6-4-2)19(25)20(26)17(22)15-23/h16-17,19-20,23,25-26H,3-15H2,1-2H3,(H,21,24)/t16-,17-,19+,20-/m1/s1
InChIKeyXDEGMWZRETYCSD-IZBJGVDFSA-N
XLogP1.81
TPSA93.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.55
LogP ≤ 51.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-butyl-2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-nonylpyrrolidin-2-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-nonylpyrrolidin-2-yl]acetamide?
The IUPAC name of N-butyl-2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-nonylpyrrolidin-2-yl]acetamide (CID 46199443) is N-butyl-2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-nonylpyrrolidin-2-yl]acetamide.
What is the SMILES notation for N-butyl-2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-nonylpyrrolidin-2-yl]acetamide?
The canonical SMILES for N-butyl-2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-nonylpyrrolidin-2-yl]acetamide is CCCCCCCCCN1[C@H](CC(=O)NCCCC)[C@H](O)[C@H](O)[C@H]1CO.
What is the InChIKey of N-butyl-2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-nonylpyrrolidin-2-yl]acetamide?
The InChIKey is XDEGMWZRETYCSD-IZBJGVDFSA-N. The full InChI is InChI=1S/C20H40N2O4/c1-3-5-7-8-9-10-11-13-22-16(14-18(24)21-12-6-4-2)19(25)20(26)17(22)15-23/h16-17,19-20,23,25-26H,3-15H2,1-2H3,(H,21,24)/t16-,17-,19+,20-/m1/s1.
What are the key properties of N-butyl-2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-nonylpyrrolidin-2-yl]acetamide?
N-butyl-2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-nonylpyrrolidin-2-yl]acetamide has a molecular weight of 372.55 g/mol, XLogP of 1.81, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-nonylpyrrolidin-2-yl]acetamide is sourced from PubChem (CID 46199443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).