[(1S,2S)-2-[1-(2-iodophenyl)-1-methoxypropyl]cyclohexyl] carbamate

C17H24INO3 — CID 175287155

IUPAC[(1S,2S)-2-[1-(2-iodophenyl)-1-methoxypropyl]cyclohexyl] carbamate
SMILESCCC(OC)(c1ccccc1I)[C@H]1CCCC[C@@H]1OC(N)=O
InChIInChI=1S/C17H24INO3/c1-3-17(21-2,12-8-4-6-10-14(12)18)13-9-5-7-11-15(13)22-16(19)20/h4,6,8,10,13,15H,3,5,7,9,11H2,1-2H3,(H2,19,20)/t13-,15-,17?/m0/s1
InChIKeyXDHLAKQTKZMTBX-JENVPCQVSA-N
MW417.29 g/mol
LogP4.20
Rot. Bonds5

About [(1S,2S)-2-[1-(2-iodophenyl)-1-methoxypropyl]cyclohexyl] carbamate

[(1S,2S)-2-[1-(2-iodophenyl)-1-methoxypropyl]cyclohexyl] carbamate (PubChem CID 175287155) has the molecular formula C17H24INO3 and a molecular weight of 417.29 g/mol. Its IUPAC name is [(1S,2S)-2-[1-(2-iodophenyl)-1-methoxypropyl]cyclohexyl] carbamate.

Molecular Properties

Compound Name[(1S,2S)-2-[1-(2-iodophenyl)-1-methoxypropyl]cyclohexyl] carbamate
PubChem CID175287155
Molecular FormulaC17H24INO3
Molecular Weight417.29 g/mol
Exact Mass417.08
IUPAC Name[(1S,2S)-2-[1-(2-iodophenyl)-1-methoxypropyl]cyclohexyl] carbamate
SMILESCCC(OC)(c1ccccc1I)[C@H]1CCCC[C@@H]1OC(N)=O
InChIInChI=1S/C17H24INO3/c1-3-17(21-2,12-8-4-6-10-14(12)18)13-9-5-7-11-15(13)22-16(19)20/h4,6,8,10,13,15H,3,5,7,9,11H2,1-2H3,(H2,19,20)/t13-,15-,17?/m0/s1
InChIKeyXDHLAKQTKZMTBX-JENVPCQVSA-N
XLogP4.20
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.29
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-[1-(2-iodophenyl)-1-methoxypropyl]cyclohexyl] carbamate?
The IUPAC name of [(1S,2S)-2-[1-(2-iodophenyl)-1-methoxypropyl]cyclohexyl] carbamate (CID 175287155) is [(1S,2S)-2-[1-(2-iodophenyl)-1-methoxypropyl]cyclohexyl] carbamate.
What is the SMILES notation for [(1S,2S)-2-[1-(2-iodophenyl)-1-methoxypropyl]cyclohexyl] carbamate?
The canonical SMILES for [(1S,2S)-2-[1-(2-iodophenyl)-1-methoxypropyl]cyclohexyl] carbamate is CCC(OC)(c1ccccc1I)[C@H]1CCCC[C@@H]1OC(N)=O.
What is the InChIKey of [(1S,2S)-2-[1-(2-iodophenyl)-1-methoxypropyl]cyclohexyl] carbamate?
The InChIKey is XDHLAKQTKZMTBX-JENVPCQVSA-N. The full InChI is InChI=1S/C17H24INO3/c1-3-17(21-2,12-8-4-6-10-14(12)18)13-9-5-7-11-15(13)22-16(19)20/h4,6,8,10,13,15H,3,5,7,9,11H2,1-2H3,(H2,19,20)/t13-,15-,17?/m0/s1.
What are the key properties of [(1S,2S)-2-[1-(2-iodophenyl)-1-methoxypropyl]cyclohexyl] carbamate?
[(1S,2S)-2-[1-(2-iodophenyl)-1-methoxypropyl]cyclohexyl] carbamate has a molecular weight of 417.29 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-[1-(2-iodophenyl)-1-methoxypropyl]cyclohexyl] carbamate is sourced from PubChem (CID 175287155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).