[(1S)-1-hydroxy-1-(2-iodophenyl)butyl] N-propan-2-ylcarbamate

C14H20INO3 — CID 140610619

IUPAC[(1S)-1-hydroxy-1-(2-iodophenyl)butyl] N-propan-2-ylcarbamate
SMILESCCC[C@](O)(OC(=O)NC(C)C)c1ccccc1I
InChIInChI=1S/C14H20INO3/c1-4-9-14(18,19-13(17)16-10(2)3)11-7-5-6-8-12(11)15/h5-8,10,18H,4,9H2,1-3H3,(H,16,17)/t14-/m0/s1
InChIKeyOHTWCSDTNSPXJV-AWEZNQCLSA-N
MW377.22 g/mol
LogP3.37
Rot. Bonds5

About [(1S)-1-hydroxy-1-(2-iodophenyl)butyl] N-propan-2-ylcarbamate

[(1S)-1-hydroxy-1-(2-iodophenyl)butyl] N-propan-2-ylcarbamate (PubChem CID 140610619) has the molecular formula C14H20INO3 and a molecular weight of 377.22 g/mol. Its IUPAC name is [(1S)-1-hydroxy-1-(2-iodophenyl)butyl] N-propan-2-ylcarbamate.

Molecular Properties

Compound Name[(1S)-1-hydroxy-1-(2-iodophenyl)butyl] N-propan-2-ylcarbamate
PubChem CID140610619
Molecular FormulaC14H20INO3
Molecular Weight377.22 g/mol
Exact Mass377.05
IUPAC Name[(1S)-1-hydroxy-1-(2-iodophenyl)butyl] N-propan-2-ylcarbamate
SMILESCCC[C@](O)(OC(=O)NC(C)C)c1ccccc1I
InChIInChI=1S/C14H20INO3/c1-4-9-14(18,19-13(17)16-10(2)3)11-7-5-6-8-12(11)15/h5-8,10,18H,4,9H2,1-3H3,(H,16,17)/t14-/m0/s1
InChIKeyOHTWCSDTNSPXJV-AWEZNQCLSA-N
XLogP3.37
TPSA58.56 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 ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

[(1S)-1-(2-iodophenyl)-1-methoxy-3-methylbutyl] N-propan-2-ylcarbamate
CID 140610646
[(3S)-3-hydroxy-3-(2-iodophenyl)-2-methylhexan-2-yl] carbamate
CID 174741050
[1-(2-iodophenyl)-1-methoxybutyl]-propan-2-ylcarbamic acid
CID 135373931
3-(2-iodophenyl)-2,4-dimethylpentan-3-ol
CID 11974474
(2-methyl-1-phenylpropan-2-yl) N-propan-2-ylcarbamate
CID 66626118
[(1R)-1-(2-iodophenyl)-1-(methoxymethoxy)butyl] carbamate
CID 175407046
2-iodo-6-methyl-N-propan-2-ylbenzamide
CID 162534014
tert-butyl N-(2-methyl-3-oxo-1-phenylheptyl)carbamate
CID 10286488
[4-hydroxy-4-(2-iodophenyl)-6-methylheptan-2-yl] carbamate
CID 174741142
(2-chloro-6-iodophenyl) N-propan-2-ylcarbamate
CID 11209985
tert-butyl N-[(2S)-3-hydroxy-3-phenylheptan-2-yl]carbamate
CID 59324588
tert-butyl 2-(2-iodophenyl)-2-methylpropanoate
CID 54286755

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-hydroxy-1-(2-iodophenyl)butyl] N-propan-2-ylcarbamate?
The IUPAC name of [(1S)-1-hydroxy-1-(2-iodophenyl)butyl] N-propan-2-ylcarbamate (CID 140610619) is [(1S)-1-hydroxy-1-(2-iodophenyl)butyl] N-propan-2-ylcarbamate.
What is the SMILES notation for [(1S)-1-hydroxy-1-(2-iodophenyl)butyl] N-propan-2-ylcarbamate?
The canonical SMILES for [(1S)-1-hydroxy-1-(2-iodophenyl)butyl] N-propan-2-ylcarbamate is CCC[C@](O)(OC(=O)NC(C)C)c1ccccc1I.
What is the InChIKey of [(1S)-1-hydroxy-1-(2-iodophenyl)butyl] N-propan-2-ylcarbamate?
The InChIKey is OHTWCSDTNSPXJV-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H20INO3/c1-4-9-14(18,19-13(17)16-10(2)3)11-7-5-6-8-12(11)15/h5-8,10,18H,4,9H2,1-3H3,(H,16,17)/t14-/m0/s1.
What are the key properties of [(1S)-1-hydroxy-1-(2-iodophenyl)butyl] N-propan-2-ylcarbamate?
[(1S)-1-hydroxy-1-(2-iodophenyl)butyl] N-propan-2-ylcarbamate has a molecular weight of 377.22 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-hydroxy-1-(2-iodophenyl)butyl] N-propan-2-ylcarbamate is sourced from PubChem (CID 140610619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).