[(1S,2S)-2-[1-(2-iodophenyl)-1-(methoxymethoxy)-3-methylbutyl]cyclopropyl] carbamate

C17H24INO4 — CID 150023504

IUPAC[(1S,2S)-2-[1-(2-iodophenyl)-1-(methoxymethoxy)-3-methylbutyl]cyclopropyl] carbamate
SMILESCOCOC(CC(C)C)(c1ccccc1I)[C@H]1C[C@@H]1OC(N)=O
InChIInChI=1S/C17H24INO4/c1-11(2)9-17(22-10-21-3,12-6-4-5-7-14(12)18)13-8-15(13)23-16(19)20/h4-7,11,13,15H,8-10H2,1-3H3,(H2,19,20)/t13-,15-,17?/m0/s1
InChIKeyDFTFMOVBATUOTK-JENVPCQVSA-N
MW433.29 g/mol
LogP3.64
Rot. Bonds8

About [(1S,2S)-2-[1-(2-iodophenyl)-1-(methoxymethoxy)-3-methylbutyl]cyclopropyl] carbamate

[(1S,2S)-2-[1-(2-iodophenyl)-1-(methoxymethoxy)-3-methylbutyl]cyclopropyl] carbamate (PubChem CID 150023504) has the molecular formula C17H24INO4 and a molecular weight of 433.29 g/mol. Its IUPAC name is [(1S,2S)-2-[1-(2-iodophenyl)-1-(methoxymethoxy)-3-methylbutyl]cyclopropyl] carbamate.

Molecular Properties

Compound Name[(1S,2S)-2-[1-(2-iodophenyl)-1-(methoxymethoxy)-3-methylbutyl]cyclopropyl] carbamate
PubChem CID150023504
Molecular FormulaC17H24INO4
Molecular Weight433.29 g/mol
Exact Mass433.08
IUPAC Name[(1S,2S)-2-[1-(2-iodophenyl)-1-(methoxymethoxy)-3-methylbutyl]cyclopropyl] carbamate
SMILESCOCOC(CC(C)C)(c1ccccc1I)[C@H]1C[C@@H]1OC(N)=O
InChIInChI=1S/C17H24INO4/c1-11(2)9-17(22-10-21-3,12-6-4-5-7-14(12)18)13-8-15(13)23-16(19)20/h4-7,11,13,15H,8-10H2,1-3H3,(H2,19,20)/t13-,15-,17?/m0/s1
InChIKeyDFTFMOVBATUOTK-JENVPCQVSA-N
XLogP3.64
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.29
LogP ≤ 53.64
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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Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-[1-(2-iodophenyl)-1-(methoxymethoxy)-3-methylbutyl]cyclopropyl] carbamate?
The IUPAC name of [(1S,2S)-2-[1-(2-iodophenyl)-1-(methoxymethoxy)-3-methylbutyl]cyclopropyl] carbamate (CID 150023504) is [(1S,2S)-2-[1-(2-iodophenyl)-1-(methoxymethoxy)-3-methylbutyl]cyclopropyl] carbamate.
What is the SMILES notation for [(1S,2S)-2-[1-(2-iodophenyl)-1-(methoxymethoxy)-3-methylbutyl]cyclopropyl] carbamate?
The canonical SMILES for [(1S,2S)-2-[1-(2-iodophenyl)-1-(methoxymethoxy)-3-methylbutyl]cyclopropyl] carbamate is COCOC(CC(C)C)(c1ccccc1I)[C@H]1C[C@@H]1OC(N)=O.
What is the InChIKey of [(1S,2S)-2-[1-(2-iodophenyl)-1-(methoxymethoxy)-3-methylbutyl]cyclopropyl] carbamate?
The InChIKey is DFTFMOVBATUOTK-JENVPCQVSA-N. The full InChI is InChI=1S/C17H24INO4/c1-11(2)9-17(22-10-21-3,12-6-4-5-7-14(12)18)13-8-15(13)23-16(19)20/h4-7,11,13,15H,8-10H2,1-3H3,(H2,19,20)/t13-,15-,17?/m0/s1.
What are the key properties of [(1S,2S)-2-[1-(2-iodophenyl)-1-(methoxymethoxy)-3-methylbutyl]cyclopropyl] carbamate?
[(1S,2S)-2-[1-(2-iodophenyl)-1-(methoxymethoxy)-3-methylbutyl]cyclopropyl] carbamate has a molecular weight of 433.29 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-[1-(2-iodophenyl)-1-(methoxymethoxy)-3-methylbutyl]cyclopropyl] carbamate is sourced from PubChem (CID 150023504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).