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

C13H26N2O5 — CID 46199441

IUPACN-butyl-2-[(2R,3S,4R,5R)-3,4-dihydroxy-1-(2-hydroxyethyl)-5-(hydroxymethyl)pyrrolidin-2-yl]acetamide
SMILESCCCCNC(=O)C[C@@H]1[C@H](O)[C@H](O)[C@@H](CO)N1CCO
InChIInChI=1S/C13H26N2O5/c1-2-3-4-14-11(18)7-9-12(19)13(20)10(8-17)15(9)5-6-16/h9-10,12-13,16-17,19-20H,2-8H2,1H3,(H,14,18)/t9-,10-,12+,13-/m1/s1
InChIKeyOXKAUYIPCMSINJ-VCDKRKBESA-N
MW290.36 g/mol
LogP-1.95
Rot. Bonds8

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

N-butyl-2-[(2R,3S,4R,5R)-3,4-dihydroxy-1-(2-hydroxyethyl)-5-(hydroxymethyl)pyrrolidin-2-yl]acetamide (PubChem CID 46199441) has the molecular formula C13H26N2O5 and a molecular weight of 290.36 g/mol. Its IUPAC name is N-butyl-2-[(2R,3S,4R,5R)-3,4-dihydroxy-1-(2-hydroxyethyl)-5-(hydroxymethyl)pyrrolidin-2-yl]acetamide.

Molecular Properties

Compound NameN-butyl-2-[(2R,3S,4R,5R)-3,4-dihydroxy-1-(2-hydroxyethyl)-5-(hydroxymethyl)pyrrolidin-2-yl]acetamide
PubChem CID46199441
Molecular FormulaC13H26N2O5
Molecular Weight290.36 g/mol
Exact Mass290.18
IUPAC NameN-butyl-2-[(2R,3S,4R,5R)-3,4-dihydroxy-1-(2-hydroxyethyl)-5-(hydroxymethyl)pyrrolidin-2-yl]acetamide
SMILESCCCCNC(=O)C[C@@H]1[C@H](O)[C@H](O)[C@@H](CO)N1CCO
InChIInChI=1S/C13H26N2O5/c1-2-3-4-14-11(18)7-9-12(19)13(20)10(8-17)15(9)5-6-16/h9-10,12-13,16-17,19-20H,2-8H2,1H3,(H,14,18)/t9-,10-,12+,13-/m1/s1
InChIKeyOXKAUYIPCMSINJ-VCDKRKBESA-N
XLogP-1.95
TPSA113.26 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 5-1.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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-1-(2-hydroxyethyl)-5-(hydroxymethyl)pyrrolidin-2-yl]acetamide?
The IUPAC name of N-butyl-2-[(2R,3S,4R,5R)-3,4-dihydroxy-1-(2-hydroxyethyl)-5-(hydroxymethyl)pyrrolidin-2-yl]acetamide (CID 46199441) is N-butyl-2-[(2R,3S,4R,5R)-3,4-dihydroxy-1-(2-hydroxyethyl)-5-(hydroxymethyl)pyrrolidin-2-yl]acetamide.
What is the SMILES notation for N-butyl-2-[(2R,3S,4R,5R)-3,4-dihydroxy-1-(2-hydroxyethyl)-5-(hydroxymethyl)pyrrolidin-2-yl]acetamide?
The canonical SMILES for N-butyl-2-[(2R,3S,4R,5R)-3,4-dihydroxy-1-(2-hydroxyethyl)-5-(hydroxymethyl)pyrrolidin-2-yl]acetamide is CCCCNC(=O)C[C@@H]1[C@H](O)[C@H](O)[C@@H](CO)N1CCO.
What is the InChIKey of N-butyl-2-[(2R,3S,4R,5R)-3,4-dihydroxy-1-(2-hydroxyethyl)-5-(hydroxymethyl)pyrrolidin-2-yl]acetamide?
The InChIKey is OXKAUYIPCMSINJ-VCDKRKBESA-N. The full InChI is InChI=1S/C13H26N2O5/c1-2-3-4-14-11(18)7-9-12(19)13(20)10(8-17)15(9)5-6-16/h9-10,12-13,16-17,19-20H,2-8H2,1H3,(H,14,18)/t9-,10-,12+,13-/m1/s1.
What are the key properties of N-butyl-2-[(2R,3S,4R,5R)-3,4-dihydroxy-1-(2-hydroxyethyl)-5-(hydroxymethyl)pyrrolidin-2-yl]acetamide?
N-butyl-2-[(2R,3S,4R,5R)-3,4-dihydroxy-1-(2-hydroxyethyl)-5-(hydroxymethyl)pyrrolidin-2-yl]acetamide has a molecular weight of 290.36 g/mol, XLogP of -1.95, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(2R,3S,4R,5R)-3,4-dihydroxy-1-(2-hydroxyethyl)-5-(hydroxymethyl)pyrrolidin-2-yl]acetamide is sourced from PubChem (CID 46199441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).