[(2S)-2-[(1S)-1-(2-iodophenyl)-1-(methoxymethoxy)hexyl]cyclopropyl] carbamate

C18H26INO4 — CID 174774205

IUPAC[(2S)-2-[(1S)-1-(2-iodophenyl)-1-(methoxymethoxy)hexyl]cyclopropyl] carbamate
SMILESCCCCC[C@@](OCOC)(c1ccccc1I)[C@H]1CC1OC(N)=O
InChIInChI=1S/C18H26INO4/c1-3-4-7-10-18(23-12-22-2,13-8-5-6-9-15(13)19)14-11-16(14)24-17(20)21/h5-6,8-9,14,16H,3-4,7,10-12H2,1-2H3,(H2,20,21)/t14-,16?,18+/m0/s1
InChIKeyUNPYZXGWSZLYCE-GVVCSIHDSA-N
MW447.31 g/mol
LogP4.17
Rot. Bonds10

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

[(2S)-2-[(1S)-1-(2-iodophenyl)-1-(methoxymethoxy)hexyl]cyclopropyl] carbamate (PubChem CID 174774205) has the molecular formula C18H26INO4 and a molecular weight of 447.31 g/mol. Its IUPAC name is [(2S)-2-[(1S)-1-(2-iodophenyl)-1-(methoxymethoxy)hexyl]cyclopropyl] carbamate.

Molecular Properties

Compound Name[(2S)-2-[(1S)-1-(2-iodophenyl)-1-(methoxymethoxy)hexyl]cyclopropyl] carbamate
PubChem CID174774205
Molecular FormulaC18H26INO4
Molecular Weight447.31 g/mol
Exact Mass447.09
IUPAC Name[(2S)-2-[(1S)-1-(2-iodophenyl)-1-(methoxymethoxy)hexyl]cyclopropyl] carbamate
SMILESCCCCC[C@@](OCOC)(c1ccccc1I)[C@H]1CC1OC(N)=O
InChIInChI=1S/C18H26INO4/c1-3-4-7-10-18(23-12-22-2,13-8-5-6-9-15(13)19)14-11-16(14)24-17(20)21/h5-6,8-9,14,16H,3-4,7,10-12H2,1-2H3,(H2,20,21)/t14-,16?,18+/m0/s1
InChIKeyUNPYZXGWSZLYCE-GVVCSIHDSA-N
XLogP4.17
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.31
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-2-[1-(2-iodophenyl)-1-(methoxymethoxy)-3-methylbutyl]cyclopropyl] carbamate
CID 150023504
[(1R)-1-(2-iodophenyl)-1-(methoxymethoxy)butyl] carbamate
CID 175407046
[2-ethyl-1-(2-iodophenyl)-1-(methoxymethoxy)hexyl]carbamic acid
CID 175293275
[(3S)-3-hydroxy-3-(2-iodophenyl)-2-methylhexan-2-yl] carbamate
CID 174741050
[(1S,2S)-2-[1-(2-fluorophenyl)-1-methoxypropyl]cyclohexyl] carbamate
CID 174740968
2-bromo-2-phenylheptanamide
CID 57012582
[4-hydroxy-4-(2-iodophenyl)-6-methylheptan-2-yl] carbamate
CID 174741142
2-phenoxyheptan-2-yl carbamate
CID 70560200
2-(2-iodophenyl)hexanamide
CID 141277814
2-(1,1-diiododecyl)benzenesulfonic acid
CID 166707085
(2-hexyl-2-methyldecyl) benzoate
CID 138503847
1-methoxy-2-phenylheptan-2-ol
CID 103465294

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(1S)-1-(2-iodophenyl)-1-(methoxymethoxy)hexyl]cyclopropyl] carbamate?
The IUPAC name of [(2S)-2-[(1S)-1-(2-iodophenyl)-1-(methoxymethoxy)hexyl]cyclopropyl] carbamate (CID 174774205) is [(2S)-2-[(1S)-1-(2-iodophenyl)-1-(methoxymethoxy)hexyl]cyclopropyl] carbamate.
What is the SMILES notation for [(2S)-2-[(1S)-1-(2-iodophenyl)-1-(methoxymethoxy)hexyl]cyclopropyl] carbamate?
The canonical SMILES for [(2S)-2-[(1S)-1-(2-iodophenyl)-1-(methoxymethoxy)hexyl]cyclopropyl] carbamate is CCCCC[C@@](OCOC)(c1ccccc1I)[C@H]1CC1OC(N)=O.
What is the InChIKey of [(2S)-2-[(1S)-1-(2-iodophenyl)-1-(methoxymethoxy)hexyl]cyclopropyl] carbamate?
The InChIKey is UNPYZXGWSZLYCE-GVVCSIHDSA-N. The full InChI is InChI=1S/C18H26INO4/c1-3-4-7-10-18(23-12-22-2,13-8-5-6-9-15(13)19)14-11-16(14)24-17(20)21/h5-6,8-9,14,16H,3-4,7,10-12H2,1-2H3,(H2,20,21)/t14-,16?,18+/m0/s1.
What are the key properties of [(2S)-2-[(1S)-1-(2-iodophenyl)-1-(methoxymethoxy)hexyl]cyclopropyl] carbamate?
[(2S)-2-[(1S)-1-(2-iodophenyl)-1-(methoxymethoxy)hexyl]cyclopropyl] carbamate has a molecular weight of 447.31 g/mol, XLogP of 4.17, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(1S)-1-(2-iodophenyl)-1-(methoxymethoxy)hexyl]cyclopropyl] carbamate is sourced from PubChem (CID 174774205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).