[(3S)-3-hydroxy-3-(2-iodophenyl)-2-methylhexan-2-yl] carbamate

C14H20INO3 — CID 174741050

IUPAC[(3S)-3-hydroxy-3-(2-iodophenyl)-2-methylhexan-2-yl] carbamate
SMILESCCC[C@](O)(c1ccccc1I)C(C)(C)OC(N)=O
InChIInChI=1S/C14H20INO3/c1-4-9-14(18,13(2,3)19-12(16)17)10-7-5-6-8-11(10)15/h5-8,18H,4,9H2,1-3H3,(H2,16,17)/t14-/m0/s1
InChIKeyXWBJSNDJIDEXHZ-AWEZNQCLSA-N
MW377.22 g/mol
LogP3.15
Rot. Bonds5

About [(3S)-3-hydroxy-3-(2-iodophenyl)-2-methylhexan-2-yl] carbamate

[(3S)-3-hydroxy-3-(2-iodophenyl)-2-methylhexan-2-yl] carbamate (PubChem CID 174741050) has the molecular formula C14H20INO3 and a molecular weight of 377.22 g/mol. Its IUPAC name is [(3S)-3-hydroxy-3-(2-iodophenyl)-2-methylhexan-2-yl] carbamate.

Molecular Properties

Compound Name[(3S)-3-hydroxy-3-(2-iodophenyl)-2-methylhexan-2-yl] carbamate
PubChem CID174741050
Molecular FormulaC14H20INO3
Molecular Weight377.22 g/mol
Exact Mass377.05
IUPAC Name[(3S)-3-hydroxy-3-(2-iodophenyl)-2-methylhexan-2-yl] carbamate
SMILESCCC[C@](O)(c1ccccc1I)C(C)(C)OC(N)=O
InChIInChI=1S/C14H20INO3/c1-4-9-14(18,13(2,3)19-12(16)17)10-7-5-6-8-11(10)15/h5-8,18H,4,9H2,1-3H3,(H2,16,17)/t14-/m0/s1
InChIKeyXWBJSNDJIDEXHZ-AWEZNQCLSA-N
XLogP3.15
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.22
LogP ≤ 53.15
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

[(1R)-1-(2-iodophenyl)-1-(methoxymethoxy)butyl] carbamate
CID 175407046
[(1S)-1-hydroxy-1-(2-iodophenyl)butyl] N-propan-2-ylcarbamate
CID 140610619
[4-hydroxy-4-(2-iodophenyl)-6-methylheptan-2-yl] carbamate
CID 174741142
2-phenylpropan-2-yl carbamate;propane
CID 175117543
tert-butyl 2-(2-iodophenyl)-2-methylpropanoate
CID 54286755
[1-(2-iodophenyl)-1-methoxybutyl]-propan-2-ylcarbamic acid
CID 135373931
tert-butyl carbamate;propylbenzene
CID 146635957
tert-butyl carbamate;1-phenylpropan-1-ol
CID 21221796
[(2S)-2-[(1S)-1-(2-iodophenyl)-1-(methoxymethoxy)hexyl]cyclopropyl] carbamate
CID 174774205
2-phenoxyheptan-2-yl carbamate
CID 70560200
tert-butyl N-(2-iodophenyl)-N-propylcarbamate
CID 165178423
3-(2-iodophenyl)-2,4-dimethylpentan-3-ol
CID 11974474

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-hydroxy-3-(2-iodophenyl)-2-methylhexan-2-yl] carbamate?
The IUPAC name of [(3S)-3-hydroxy-3-(2-iodophenyl)-2-methylhexan-2-yl] carbamate (CID 174741050) is [(3S)-3-hydroxy-3-(2-iodophenyl)-2-methylhexan-2-yl] carbamate.
What is the SMILES notation for [(3S)-3-hydroxy-3-(2-iodophenyl)-2-methylhexan-2-yl] carbamate?
The canonical SMILES for [(3S)-3-hydroxy-3-(2-iodophenyl)-2-methylhexan-2-yl] carbamate is CCC[C@](O)(c1ccccc1I)C(C)(C)OC(N)=O.
What is the InChIKey of [(3S)-3-hydroxy-3-(2-iodophenyl)-2-methylhexan-2-yl] carbamate?
The InChIKey is XWBJSNDJIDEXHZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H20INO3/c1-4-9-14(18,13(2,3)19-12(16)17)10-7-5-6-8-11(10)15/h5-8,18H,4,9H2,1-3H3,(H2,16,17)/t14-/m0/s1.
What are the key properties of [(3S)-3-hydroxy-3-(2-iodophenyl)-2-methylhexan-2-yl] carbamate?
[(3S)-3-hydroxy-3-(2-iodophenyl)-2-methylhexan-2-yl] carbamate has a molecular weight of 377.22 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-hydroxy-3-(2-iodophenyl)-2-methylhexan-2-yl] carbamate is sourced from PubChem (CID 174741050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).