tert-butyl N-[6-[(2R,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-4-iodo-3-pyridinyl]-N-methylcarbamate

C16H24IN3O4 — CID 67194768

IUPACtert-butyl N-[6-[(2R,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-4-iodo-3-pyridinyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1cnc(N2C[C@H](O)C[C@@H]2CO)cc1I
InChIInChI=1S/C16H24IN3O4/c1-16(2,3)24-15(23)19(4)13-7-18-14(6-12(13)17)20-8-11(22)5-10(20)9-21/h6-7,10-11,21-22H,5,8-9H2,1-4H3/t10-,11-/m1/s1
InChIKeyUBVOUKFKLFNLQA-GHMZBOCLSA-N
MW449.29 g/mol
LogP1.99
Rot. Bonds3

About tert-butyl N-[6-[(2R,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-4-iodo-3-pyridinyl]-N-methylcarbamate

tert-butyl N-[6-[(2R,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-4-iodo-3-pyridinyl]-N-methylcarbamate (PubChem CID 67194768) has the molecular formula C16H24IN3O4 and a molecular weight of 449.29 g/mol. Its IUPAC name is tert-butyl N-[6-[(2R,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-4-iodo-3-pyridinyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[(2R,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-4-iodo-3-pyridinyl]-N-methylcarbamate
PubChem CID67194768
Molecular FormulaC16H24IN3O4
Molecular Weight449.29 g/mol
Exact Mass449.08
IUPAC Nametert-butyl N-[6-[(2R,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-4-iodo-3-pyridinyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1cnc(N2C[C@H](O)C[C@@H]2CO)cc1I
InChIInChI=1S/C16H24IN3O4/c1-16(2,3)24-15(23)19(4)13-7-18-14(6-12(13)17)20-8-11(22)5-10(20)9-21/h6-7,10-11,21-22H,5,8-9H2,1-4H3/t10-,11-/m1/s1
InChIKeyUBVOUKFKLFNLQA-GHMZBOCLSA-N
XLogP1.99
TPSA86.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.29
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[(2R,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-4-iodo-3-pyridinyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[6-[(2R,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-4-iodo-3-pyridinyl]-N-methylcarbamate (CID 67194768) is tert-butyl N-[6-[(2R,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-4-iodo-3-pyridinyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[6-[(2R,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-4-iodo-3-pyridinyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[6-[(2R,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-4-iodo-3-pyridinyl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)c1cnc(N2C[C@H](O)C[C@@H]2CO)cc1I.
What is the InChIKey of tert-butyl N-[6-[(2R,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-4-iodo-3-pyridinyl]-N-methylcarbamate?
The InChIKey is UBVOUKFKLFNLQA-GHMZBOCLSA-N. The full InChI is InChI=1S/C16H24IN3O4/c1-16(2,3)24-15(23)19(4)13-7-18-14(6-12(13)17)20-8-11(22)5-10(20)9-21/h6-7,10-11,21-22H,5,8-9H2,1-4H3/t10-,11-/m1/s1.
What are the key properties of tert-butyl N-[6-[(2R,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-4-iodo-3-pyridinyl]-N-methylcarbamate?
tert-butyl N-[6-[(2R,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-4-iodo-3-pyridinyl]-N-methylcarbamate has a molecular weight of 449.29 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[(2R,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-4-iodo-3-pyridinyl]-N-methylcarbamate is sourced from PubChem (CID 67194768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).