[(2S)-1-(2-iodophenyl)-2-(methoxymethoxy)propyl] carbamate

C12H16INO4 — CID 175407160

IUPAC[(2S)-1-(2-iodophenyl)-2-(methoxymethoxy)propyl] carbamate
SMILESCOCO[C@@H](C)C(OC(N)=O)c1ccccc1I
InChIInChI=1S/C12H16INO4/c1-8(17-7-16-2)11(18-12(14)15)9-5-3-4-6-10(9)13/h3-6,8,11H,7H2,1-2H3,(H2,14,15)/t8-,11?/m0/s1
InChIKeyPBABXDACYLBNTQ-YMNIQAILSA-N
MW365.17 g/mol
LogP2.44
Rot. Bonds6

About [(2S)-1-(2-iodophenyl)-2-(methoxymethoxy)propyl] carbamate

[(2S)-1-(2-iodophenyl)-2-(methoxymethoxy)propyl] carbamate (PubChem CID 175407160) has the molecular formula C12H16INO4 and a molecular weight of 365.17 g/mol. Its IUPAC name is [(2S)-1-(2-iodophenyl)-2-(methoxymethoxy)propyl] carbamate.

Molecular Properties

Compound Name[(2S)-1-(2-iodophenyl)-2-(methoxymethoxy)propyl] carbamate
PubChem CID175407160
Molecular FormulaC12H16INO4
Molecular Weight365.17 g/mol
Exact Mass365.01
IUPAC Name[(2S)-1-(2-iodophenyl)-2-(methoxymethoxy)propyl] carbamate
SMILESCOCO[C@@H](C)C(OC(N)=O)c1ccccc1I
InChIInChI=1S/C12H16INO4/c1-8(17-7-16-2)11(18-12(14)15)9-5-3-4-6-10(9)13/h3-6,8,11H,7H2,1-2H3,(H2,14,15)/t8-,11?/m0/s1
InChIKeyPBABXDACYLBNTQ-YMNIQAILSA-N
XLogP2.44
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.17
LogP ≤ 52.44
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

[(1S,2S)-1-(2-iodophenyl)-1-(methoxymethoxy)propan-2-yl] pentanoate
CID 159564747
[(1S,2S)-1-(2-iodophenyl)-1-(methoxymethoxy)-3-methylbutan-2-yl] 2-cyclopropylacetate
CID 158379095
[2-methoxy-1-(2-methylphenyl)propyl] carbamate
CID 123675693
[1-hydroxy-1-(2-iodophenyl)butan-2-yl] carbamate
CID 56596322
[1-(4-fluorophenyl)-1-(methoxymethoxy)propan-2-yl] carbamate
CID 123829559
[(1S,2S)-1-(2-iodophenyl)-1-(methoxymethoxy)-3-methylbutan-2-yl] 2-(2-bicyclo[2.2.1]heptanyl)acetate
CID 161260081
3-(2-iodophenyl)pentanediamide
CID 20546578
methyl (2R)-2-hydroxy-2-(2-iodophenyl)acetate
CID 134694409
N-[[(1S,2S)-1-(2-iodophenyl)-1-(methoxymethoxy)butan-2-yl]oxymethyl]ethanamine
CID 163439900
2,2-difluoro-2-[2-[1-(methoxymethoxy)ethyl]phenyl]acetamide
CID 135376917
[(1S,2S)-1-(2-fluorophenyl)-1-(methoxymethoxy)propan-2-yl] 3-methylbutanoate
CID 158510765
methyl (2R)-2-amino-2-(2-iodophenyl)acetate;hydrochloride
CID 171230140

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-iodophenyl)-2-(methoxymethoxy)propyl] carbamate?
The IUPAC name of [(2S)-1-(2-iodophenyl)-2-(methoxymethoxy)propyl] carbamate (CID 175407160) is [(2S)-1-(2-iodophenyl)-2-(methoxymethoxy)propyl] carbamate.
What is the SMILES notation for [(2S)-1-(2-iodophenyl)-2-(methoxymethoxy)propyl] carbamate?
The canonical SMILES for [(2S)-1-(2-iodophenyl)-2-(methoxymethoxy)propyl] carbamate is COCO[C@@H](C)C(OC(N)=O)c1ccccc1I.
What is the InChIKey of [(2S)-1-(2-iodophenyl)-2-(methoxymethoxy)propyl] carbamate?
The InChIKey is PBABXDACYLBNTQ-YMNIQAILSA-N. The full InChI is InChI=1S/C12H16INO4/c1-8(17-7-16-2)11(18-12(14)15)9-5-3-4-6-10(9)13/h3-6,8,11H,7H2,1-2H3,(H2,14,15)/t8-,11?/m0/s1.
What are the key properties of [(2S)-1-(2-iodophenyl)-2-(methoxymethoxy)propyl] carbamate?
[(2S)-1-(2-iodophenyl)-2-(methoxymethoxy)propyl] carbamate has a molecular weight of 365.17 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-iodophenyl)-2-(methoxymethoxy)propyl] carbamate is sourced from PubChem (CID 175407160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).