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

C16H31IN2O4 — CID 68633962

IUPAC2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-(1-iodononyl)pyrrolidin-2-yl]acetamide
SMILESCCCCCCCCC(I)N1[C@H](CC(N)=O)[C@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/C16H31IN2O4/c1-2-3-4-5-6-7-8-13(17)19-11(9-14(18)21)15(22)16(23)12(19)10-20/h11-13,15-16,20,22-23H,2-10H2,1H3,(H2,18,21)/t11-,12-,13?,15+,16-/m1/s1
InChIKeyRSDWOQYMTKSWRD-MWBNCESPSA-N
MW442.34 g/mol
LogP1.14
Rot. Bonds11

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

2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-(1-iodononyl)pyrrolidin-2-yl]acetamide (PubChem CID 68633962) has the molecular formula C16H31IN2O4 and a molecular weight of 442.34 g/mol. Its IUPAC name is 2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-(1-iodononyl)pyrrolidin-2-yl]acetamide.

Molecular Properties

Compound Name2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-(1-iodononyl)pyrrolidin-2-yl]acetamide
PubChem CID68633962
Molecular FormulaC16H31IN2O4
Molecular Weight442.34 g/mol
Exact Mass442.13
IUPAC Name2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-(1-iodononyl)pyrrolidin-2-yl]acetamide
SMILESCCCCCCCCC(I)N1[C@H](CC(N)=O)[C@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/C16H31IN2O4/c1-2-3-4-5-6-7-8-13(17)19-11(9-14(18)21)15(22)16(23)12(19)10-20/h11-13,15-16,20,22-23H,2-10H2,1H3,(H2,18,21)/t11-,12-,13?,15+,16-/m1/s1
InChIKeyRSDWOQYMTKSWRD-MWBNCESPSA-N
XLogP1.14
TPSA107.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.34
LogP ≤ 51.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-(1-iodononyl)pyrrolidin-2-yl]acetamide?
The IUPAC name of 2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-(1-iodononyl)pyrrolidin-2-yl]acetamide (CID 68633962) is 2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-(1-iodononyl)pyrrolidin-2-yl]acetamide.
What is the SMILES notation for 2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-(1-iodononyl)pyrrolidin-2-yl]acetamide?
The canonical SMILES for 2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-(1-iodononyl)pyrrolidin-2-yl]acetamide is CCCCCCCCC(I)N1[C@H](CC(N)=O)[C@H](O)[C@H](O)[C@H]1CO.
What is the InChIKey of 2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-(1-iodononyl)pyrrolidin-2-yl]acetamide?
The InChIKey is RSDWOQYMTKSWRD-MWBNCESPSA-N. The full InChI is InChI=1S/C16H31IN2O4/c1-2-3-4-5-6-7-8-13(17)19-11(9-14(18)21)15(22)16(23)12(19)10-20/h11-13,15-16,20,22-23H,2-10H2,1H3,(H2,18,21)/t11-,12-,13?,15+,16-/m1/s1.
What are the key properties of 2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-(1-iodononyl)pyrrolidin-2-yl]acetamide?
2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-(1-iodononyl)pyrrolidin-2-yl]acetamide has a molecular weight of 442.34 g/mol, XLogP of 1.14, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-(1-iodononyl)pyrrolidin-2-yl]acetamide is sourced from PubChem (CID 68633962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).