[(1R)-1-(2-iodophenyl)-1-(methoxymethoxy)butyl] carbamate

C13H18INO4 — CID 175407046

IUPAC[(1R)-1-(2-iodophenyl)-1-(methoxymethoxy)butyl] carbamate
SMILESCCC[C@@](OCOC)(OC(N)=O)c1ccccc1I
InChIInChI=1S/C13H18INO4/c1-3-8-13(18-9-17-2,19-12(15)16)10-6-4-5-7-11(10)14/h4-7H,3,8-9H2,1-2H3,(H2,15,16)/t13-/m1/s1
InChIKeyWPOOTEXCAMVUMH-CYBMUJFWSA-N
MW379.19 g/mol
LogP2.96
Rot. Bonds7

About [(1R)-1-(2-iodophenyl)-1-(methoxymethoxy)butyl] carbamate

[(1R)-1-(2-iodophenyl)-1-(methoxymethoxy)butyl] carbamate (PubChem CID 175407046) has the molecular formula C13H18INO4 and a molecular weight of 379.19 g/mol. Its IUPAC name is [(1R)-1-(2-iodophenyl)-1-(methoxymethoxy)butyl] carbamate.

Molecular Properties

Compound Name[(1R)-1-(2-iodophenyl)-1-(methoxymethoxy)butyl] carbamate
PubChem CID175407046
Molecular FormulaC13H18INO4
Molecular Weight379.19 g/mol
Exact Mass379.03
IUPAC Name[(1R)-1-(2-iodophenyl)-1-(methoxymethoxy)butyl] carbamate
SMILESCCC[C@@](OCOC)(OC(N)=O)c1ccccc1I
InChIInChI=1S/C13H18INO4/c1-3-8-13(18-9-17-2,19-12(15)16)10-6-4-5-7-11(10)14/h4-7H,3,8-9H2,1-2H3,(H2,15,16)/t13-/m1/s1
InChIKeyWPOOTEXCAMVUMH-CYBMUJFWSA-N
XLogP2.96
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.19
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

[(3S)-3-hydroxy-3-(2-iodophenyl)-2-methylhexan-2-yl] carbamate
CID 174741050
[(2S)-2-[(1S)-1-(2-iodophenyl)-1-(methoxymethoxy)hexyl]cyclopropyl] carbamate
CID 174774205
[1-(4-fluorophenyl)-1-(methoxymethoxy)propyl] carbamate
CID 175407152
[1-(2-fluorophenyl)-1-(methoxymethoxy)ethyl] carbamate
CID 175407056
[2-ethyl-1-(2-iodophenyl)-1-(methoxymethoxy)hexyl]carbamic acid
CID 175293275
[(1S,2S)-2-[1-(2-iodophenyl)-1-(methoxymethoxy)-3-methylbutyl]cyclopropyl] carbamate
CID 150023504
[(1S)-1-hydroxy-1-(2-iodophenyl)butyl] N-propan-2-ylcarbamate
CID 140610619
[1-(2-iodophenyl)-1-methoxybutyl]-propan-2-ylcarbamic acid
CID 135373931
[(1S)-1-(2-iodophenyl)-1-methoxypropyl] N-benzylcarbamate
CID 141371940
[(2S)-1-(2-iodophenyl)-2-(methoxymethoxy)propyl] carbamate
CID 175407160
[4-hydroxy-4-(2-iodophenyl)-6-methylheptan-2-yl] carbamate
CID 174741142
[(1S)-1-(2,4-dichlorophenyl)-1-(methoxymethoxy)-3-methylbutyl] carbamate
CID 175407141

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2-iodophenyl)-1-(methoxymethoxy)butyl] carbamate?
The IUPAC name of [(1R)-1-(2-iodophenyl)-1-(methoxymethoxy)butyl] carbamate (CID 175407046) is [(1R)-1-(2-iodophenyl)-1-(methoxymethoxy)butyl] carbamate.
What is the SMILES notation for [(1R)-1-(2-iodophenyl)-1-(methoxymethoxy)butyl] carbamate?
The canonical SMILES for [(1R)-1-(2-iodophenyl)-1-(methoxymethoxy)butyl] carbamate is CCC[C@@](OCOC)(OC(N)=O)c1ccccc1I.
What is the InChIKey of [(1R)-1-(2-iodophenyl)-1-(methoxymethoxy)butyl] carbamate?
The InChIKey is WPOOTEXCAMVUMH-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H18INO4/c1-3-8-13(18-9-17-2,19-12(15)16)10-6-4-5-7-11(10)14/h4-7H,3,8-9H2,1-2H3,(H2,15,16)/t13-/m1/s1.
What are the key properties of [(1R)-1-(2-iodophenyl)-1-(methoxymethoxy)butyl] carbamate?
[(1R)-1-(2-iodophenyl)-1-(methoxymethoxy)butyl] carbamate has a molecular weight of 379.19 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2-iodophenyl)-1-(methoxymethoxy)butyl] carbamate is sourced from PubChem (CID 175407046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).