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

C15H30N2O4 — CID 45255042

IUPACN-butyl-2-[(2R,3S,4R,5R)-1-butyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]acetamide
SMILESCCCCNC(=O)C[C@@H]1[C@H](O)[C@H](O)[C@@H](CO)N1CCCC
InChIInChI=1S/C15H30N2O4/c1-3-5-7-16-13(19)9-11-14(20)15(21)12(10-18)17(11)8-6-4-2/h11-12,14-15,18,20-21H,3-10H2,1-2H3,(H,16,19)/t11-,12-,14+,15-/m1/s1
InChIKeyXWPXOEPMRYPGNP-RJZRQDKASA-N
MW302.42 g/mol
LogP-0.14
Rot. Bonds9

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

N-butyl-2-[(2R,3S,4R,5R)-1-butyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]acetamide (PubChem CID 45255042) has the molecular formula C15H30N2O4 and a molecular weight of 302.42 g/mol. Its IUPAC name is N-butyl-2-[(2R,3S,4R,5R)-1-butyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]acetamide.

Molecular Properties

Compound NameN-butyl-2-[(2R,3S,4R,5R)-1-butyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]acetamide
PubChem CID45255042
Molecular FormulaC15H30N2O4
Molecular Weight302.42 g/mol
Exact Mass302.22
IUPAC NameN-butyl-2-[(2R,3S,4R,5R)-1-butyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]acetamide
SMILESCCCCNC(=O)C[C@@H]1[C@H](O)[C@H](O)[C@@H](CO)N1CCCC
InChIInChI=1S/C15H30N2O4/c1-3-5-7-16-13(19)9-11-14(20)15(21)12(10-18)17(11)8-6-4-2/h11-12,14-15,18,20-21H,3-10H2,1-2H3,(H,16,19)/t11-,12-,14+,15-/m1/s1
InChIKeyXWPXOEPMRYPGNP-RJZRQDKASA-N
XLogP-0.14
TPSA93.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 5-0.14
H-Bond Donors ≤ 54
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)-1-butyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]acetamide?
The IUPAC name of N-butyl-2-[(2R,3S,4R,5R)-1-butyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]acetamide (CID 45255042) is N-butyl-2-[(2R,3S,4R,5R)-1-butyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]acetamide.
What is the SMILES notation for N-butyl-2-[(2R,3S,4R,5R)-1-butyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]acetamide?
The canonical SMILES for N-butyl-2-[(2R,3S,4R,5R)-1-butyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]acetamide is CCCCNC(=O)C[C@@H]1[C@H](O)[C@H](O)[C@@H](CO)N1CCCC.
What is the InChIKey of N-butyl-2-[(2R,3S,4R,5R)-1-butyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]acetamide?
The InChIKey is XWPXOEPMRYPGNP-RJZRQDKASA-N. The full InChI is InChI=1S/C15H30N2O4/c1-3-5-7-16-13(19)9-11-14(20)15(21)12(10-18)17(11)8-6-4-2/h11-12,14-15,18,20-21H,3-10H2,1-2H3,(H,16,19)/t11-,12-,14+,15-/m1/s1.
What are the key properties of N-butyl-2-[(2R,3S,4R,5R)-1-butyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]acetamide?
N-butyl-2-[(2R,3S,4R,5R)-1-butyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]acetamide has a molecular weight of 302.42 g/mol, XLogP of -0.14, 9 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)-1-butyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]acetamide is sourced from PubChem (CID 45255042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).