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

C11H22N2O4 — CID 46199598

IUPACN-butyl-2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]acetamide
SMILESCCCCNC(=O)C[C@H]1N[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C11H22N2O4/c1-2-3-4-12-9(15)5-7-10(16)11(17)8(6-14)13-7/h7-8,10-11,13-14,16-17H,2-6H2,1H3,(H,12,15)/t7-,8-,10+,11-/m1/s1
InChIKeyCHEAWRIIYCOHEL-DEKFOEGESA-N
MW246.31 g/mol
LogP-1.65
Rot. Bonds6

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

N-butyl-2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]acetamide (PubChem CID 46199598) has the molecular formula C11H22N2O4 and a molecular weight of 246.31 g/mol. Its IUPAC name is N-butyl-2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]acetamide.

Molecular Properties

Compound NameN-butyl-2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]acetamide
PubChem CID46199598
Molecular FormulaC11H22N2O4
Molecular Weight246.31 g/mol
Exact Mass246.16
IUPAC NameN-butyl-2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]acetamide
SMILESCCCCNC(=O)C[C@H]1N[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C11H22N2O4/c1-2-3-4-12-9(15)5-7-10(16)11(17)8(6-14)13-7/h7-8,10-11,13-14,16-17H,2-6H2,1H3,(H,12,15)/t7-,8-,10+,11-/m1/s1
InChIKeyCHEAWRIIYCOHEL-DEKFOEGESA-N
XLogP-1.65
TPSA101.82 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 5-1.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]acetamide?
The IUPAC name of N-butyl-2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]acetamide (CID 46199598) is N-butyl-2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]acetamide.
What is the SMILES notation for N-butyl-2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]acetamide?
The canonical SMILES for N-butyl-2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]acetamide is CCCCNC(=O)C[C@H]1N[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of N-butyl-2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]acetamide?
The InChIKey is CHEAWRIIYCOHEL-DEKFOEGESA-N. The full InChI is InChI=1S/C11H22N2O4/c1-2-3-4-12-9(15)5-7-10(16)11(17)8(6-14)13-7/h7-8,10-11,13-14,16-17H,2-6H2,1H3,(H,12,15)/t7-,8-,10+,11-/m1/s1.
What are the key properties of N-butyl-2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]acetamide?
N-butyl-2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]acetamide has a molecular weight of 246.31 g/mol, XLogP of -1.65, 6 rotatable bonds, 5 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)pyrrolidin-2-yl]acetamide is sourced from PubChem (CID 46199598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).