tert-butyl N-[(1R,2S)-1-(2,5-difluorophenyl)-1-hydroxy-5-iodo-4-oxopentan-2-yl]carbamate

C16H20F2INO4 — CID 118699445

IUPACtert-butyl N-[(1R,2S)-1-(2,5-difluorophenyl)-1-hydroxy-5-iodo-4-oxopentan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)CI)[C@H](O)c1cc(F)ccc1F
InChIInChI=1S/C16H20F2INO4/c1-16(2,3)24-15(23)20-13(7-10(21)8-19)14(22)11-6-9(17)4-5-12(11)18/h4-6,13-14,22H,7-8H2,1-3H3,(H,20,23)/t13-,14+/m0/s1
InChIKeyCBUPICWBTLOTNO-UONOGXRCSA-N
MW455.24 g/mol
LogP3.29
Rot. Bonds6

About tert-butyl N-[(1R,2S)-1-(2,5-difluorophenyl)-1-hydroxy-5-iodo-4-oxopentan-2-yl]carbamate

tert-butyl N-[(1R,2S)-1-(2,5-difluorophenyl)-1-hydroxy-5-iodo-4-oxopentan-2-yl]carbamate (PubChem CID 118699445) has the molecular formula C16H20F2INO4 and a molecular weight of 455.24 g/mol. Its IUPAC name is tert-butyl N-[(1R,2S)-1-(2,5-difluorophenyl)-1-hydroxy-5-iodo-4-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2S)-1-(2,5-difluorophenyl)-1-hydroxy-5-iodo-4-oxopentan-2-yl]carbamate
PubChem CID118699445
Molecular FormulaC16H20F2INO4
Molecular Weight455.24 g/mol
Exact Mass455.04
IUPAC Nametert-butyl N-[(1R,2S)-1-(2,5-difluorophenyl)-1-hydroxy-5-iodo-4-oxopentan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)CI)[C@H](O)c1cc(F)ccc1F
InChIInChI=1S/C16H20F2INO4/c1-16(2,3)24-15(23)20-13(7-10(21)8-19)14(22)11-6-9(17)4-5-12(11)18/h4-6,13-14,22H,7-8H2,1-3H3,(H,20,23)/t13-,14+/m0/s1
InChIKeyCBUPICWBTLOTNO-UONOGXRCSA-N
XLogP3.29
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.24
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2S)-1-(2,5-difluorophenyl)-1-hydroxy-5-iodo-4-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2S)-1-(2,5-difluorophenyl)-1-hydroxy-5-iodo-4-oxopentan-2-yl]carbamate (CID 118699445) is tert-butyl N-[(1R,2S)-1-(2,5-difluorophenyl)-1-hydroxy-5-iodo-4-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2S)-1-(2,5-difluorophenyl)-1-hydroxy-5-iodo-4-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2S)-1-(2,5-difluorophenyl)-1-hydroxy-5-iodo-4-oxopentan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CC(=O)CI)[C@H](O)c1cc(F)ccc1F.
What is the InChIKey of tert-butyl N-[(1R,2S)-1-(2,5-difluorophenyl)-1-hydroxy-5-iodo-4-oxopentan-2-yl]carbamate?
The InChIKey is CBUPICWBTLOTNO-UONOGXRCSA-N. The full InChI is InChI=1S/C16H20F2INO4/c1-16(2,3)24-15(23)20-13(7-10(21)8-19)14(22)11-6-9(17)4-5-12(11)18/h4-6,13-14,22H,7-8H2,1-3H3,(H,20,23)/t13-,14+/m0/s1.
What are the key properties of tert-butyl N-[(1R,2S)-1-(2,5-difluorophenyl)-1-hydroxy-5-iodo-4-oxopentan-2-yl]carbamate?
tert-butyl N-[(1R,2S)-1-(2,5-difluorophenyl)-1-hydroxy-5-iodo-4-oxopentan-2-yl]carbamate has a molecular weight of 455.24 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2S)-1-(2,5-difluorophenyl)-1-hydroxy-5-iodo-4-oxopentan-2-yl]carbamate is sourced from PubChem (CID 118699445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).