tert-butyl N-[(2S)-2-hydroxy-2-(4-iodophenyl)ethyl]carbamate

C13H18INO3 — CID 51441490

IUPACtert-butyl N-[(2S)-2-hydroxy-2-(4-iodophenyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H](O)c1ccc(I)cc1
InChIInChI=1S/C13H18INO3/c1-13(2,3)18-12(17)15-8-11(16)9-4-6-10(14)7-5-9/h4-7,11,16H,8H2,1-3H3,(H,15,17)/t11-/m1/s1
InChIKeyWXKOBXBOCPQQSD-LLVKDONJSA-N
MW363.20 g/mol
LogP2.85
Rot. Bonds3

About tert-butyl N-[(2S)-2-hydroxy-2-(4-iodophenyl)ethyl]carbamate

tert-butyl N-[(2S)-2-hydroxy-2-(4-iodophenyl)ethyl]carbamate (PubChem CID 51441490) has the molecular formula C13H18INO3 and a molecular weight of 363.20 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-hydroxy-2-(4-iodophenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-hydroxy-2-(4-iodophenyl)ethyl]carbamate
PubChem CID51441490
Molecular FormulaC13H18INO3
Molecular Weight363.20 g/mol
Exact Mass363.03
IUPAC Nametert-butyl N-[(2S)-2-hydroxy-2-(4-iodophenyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H](O)c1ccc(I)cc1
InChIInChI=1S/C13H18INO3/c1-13(2,3)18-12(17)15-8-11(16)9-4-6-10(14)7-5-9/h4-7,11,16H,8H2,1-3H3,(H,15,17)/t11-/m1/s1
InChIKeyWXKOBXBOCPQQSD-LLVKDONJSA-N
XLogP2.85
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.20
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid
CID 23586222
tert-butyl N-[(2R)-2-hydroxy-2-pyridin-4-ylethyl]carbamate
CID 129375181
tert-butyl N-[2-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyethyl]carbamate
CID 71665188
tert-butyl N-[(2S)-2-(3-bromophenyl)-2-hydroxyethyl]carbamate
CID 99867079
tert-butyl N-[(2S)-1-[[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]-1-oxopropan-2-yl]carbamate
CID 95568784
tert-butyl N-[3-(3,4-dimethylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170831663
[4-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]methyl piperidine-1-carboxylate
CID 175163685
tert-butyl N-[2-hydroxy-2-(5-methylfuran-2-yl)ethyl]carbamate
CID 116861139
tert-butyl N-[(2S)-2-(2,6-dimethoxyphenyl)-2-hydroxyethyl]carbamate
CID 99909250
tert-butyl N-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]carbamate
CID 12071428
tert-butyl N-[2-(hydroxymethyl)-3-(4-iodophenyl)-2-methylpropyl]carbamate
CID 106508729
tert-butyl N-[(2S)-2-(4-hydroxyphenyl)propyl]carbamate
CID 129383215

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-hydroxy-2-(4-iodophenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-2-hydroxy-2-(4-iodophenyl)ethyl]carbamate (CID 51441490) is tert-butyl N-[(2S)-2-hydroxy-2-(4-iodophenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-2-hydroxy-2-(4-iodophenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-2-hydroxy-2-(4-iodophenyl)ethyl]carbamate is CC(C)(C)OC(=O)NC[C@@H](O)c1ccc(I)cc1.
What is the InChIKey of tert-butyl N-[(2S)-2-hydroxy-2-(4-iodophenyl)ethyl]carbamate?
The InChIKey is WXKOBXBOCPQQSD-LLVKDONJSA-N. The full InChI is InChI=1S/C13H18INO3/c1-13(2,3)18-12(17)15-8-11(16)9-4-6-10(14)7-5-9/h4-7,11,16H,8H2,1-3H3,(H,15,17)/t11-/m1/s1.
What are the key properties of tert-butyl N-[(2S)-2-hydroxy-2-(4-iodophenyl)ethyl]carbamate?
tert-butyl N-[(2S)-2-hydroxy-2-(4-iodophenyl)ethyl]carbamate has a molecular weight of 363.20 g/mol, XLogP of 2.85, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2-hydroxy-2-(4-iodophenyl)ethyl]carbamate is sourced from PubChem (CID 51441490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).