tert-butyl N-[(1S)-1-(3-fluorophenyl)-2-hydroxy-1-iodoethyl]carbamate

C13H17FINO3 — CID 68754951

IUPACtert-butyl N-[(1S)-1-(3-fluorophenyl)-2-hydroxy-1-iodoethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@](I)(CO)c1cccc(F)c1
InChIInChI=1S/C13H17FINO3/c1-12(2,3)19-11(18)16-13(15,8-17)9-5-4-6-10(14)7-9/h4-7,17H,8H2,1-3H3,(H,16,18)/t13-/m0/s1
InChIKeyUCKWCWSJJFHOFA-ZDUSSCGKSA-N
MW381.19 g/mol
LogP2.93
Rot. Bonds3

About tert-butyl N-[(1S)-1-(3-fluorophenyl)-2-hydroxy-1-iodoethyl]carbamate

tert-butyl N-[(1S)-1-(3-fluorophenyl)-2-hydroxy-1-iodoethyl]carbamate (PubChem CID 68754951) has the molecular formula C13H17FINO3 and a molecular weight of 381.19 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-(3-fluorophenyl)-2-hydroxy-1-iodoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-(3-fluorophenyl)-2-hydroxy-1-iodoethyl]carbamate
PubChem CID68754951
Molecular FormulaC13H17FINO3
Molecular Weight381.19 g/mol
Exact Mass381.02
IUPAC Nametert-butyl N-[(1S)-1-(3-fluorophenyl)-2-hydroxy-1-iodoethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@](I)(CO)c1cccc(F)c1
InChIInChI=1S/C13H17FINO3/c1-12(2,3)19-11(18)16-13(15,8-17)9-5-4-6-10(14)7-9/h4-7,17H,8H2,1-3H3,(H,16,18)/t13-/m0/s1
InChIKeyUCKWCWSJJFHOFA-ZDUSSCGKSA-N
XLogP2.93
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.19
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

tert-butyl N-[2-(3-fluorophenyl)-2-(hydroxymethyl)butyl]carbamate
CID 106507136
tert-butyl N-[2-(3-fluorophenyl)-2-(hydroxymethyl)-4-methoxybutyl]carbamate
CID 106507141
tert-butyl N-[2-(3-bromophenyl)-1,1,1-trifluoro-3-hydroxypropan-2-yl]carbamate
CID 66665702
methyl 3-(3-fluorophenyl)-4-hydroxy-3-methylbutanoate
CID 105483806
tert-butyl N-[2-(3,5-difluorophenyl)propan-2-yl]carbamate
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3-(3-fluorophenyl)-4-hydroxy-3-methylbutanoic acid
CID 105465813
2-(3-fluorophenyl)-2-methylpropane-1,3-diol
CID 79450508
tert-butyl N-[1-[3-(hydroxymethyl)phenyl]-1-phenylethyl]carbamate
CID 69174431
tert-butyl N-[1-[1-(3-fluorophenyl)propan-2-ylamino]-2-methylpropan-2-yl]carbamate
CID 103788194
(2R)-2-amino-2-(3-fluorophenyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 138393513
2-(3-fluorophenyl)-2-methoxypropan-1-ol
CID 105441079
tert-butyl N-[1-(3-fluorophenyl)ethyl]carbamate
CID 63787966

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-(3-fluorophenyl)-2-hydroxy-1-iodoethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-(3-fluorophenyl)-2-hydroxy-1-iodoethyl]carbamate (CID 68754951) is tert-butyl N-[(1S)-1-(3-fluorophenyl)-2-hydroxy-1-iodoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-(3-fluorophenyl)-2-hydroxy-1-iodoethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-(3-fluorophenyl)-2-hydroxy-1-iodoethyl]carbamate is CC(C)(C)OC(=O)N[C@@](I)(CO)c1cccc(F)c1.
What is the InChIKey of tert-butyl N-[(1S)-1-(3-fluorophenyl)-2-hydroxy-1-iodoethyl]carbamate?
The InChIKey is UCKWCWSJJFHOFA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H17FINO3/c1-12(2,3)19-11(18)16-13(15,8-17)9-5-4-6-10(14)7-9/h4-7,17H,8H2,1-3H3,(H,16,18)/t13-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-(3-fluorophenyl)-2-hydroxy-1-iodoethyl]carbamate?
tert-butyl N-[(1S)-1-(3-fluorophenyl)-2-hydroxy-1-iodoethyl]carbamate has a molecular weight of 381.19 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-(3-fluorophenyl)-2-hydroxy-1-iodoethyl]carbamate is sourced from PubChem (CID 68754951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).