[(1S)-1-[(S)-(2-iodophenyl)-methoxymethoxy]propyl] N-cyclopropylcarbamate

C15H20INO4 — CID 142728093

IUPAC[(1S)-1-[(S)-(2-iodophenyl)-methoxymethoxy]propyl] N-cyclopropylcarbamate
SMILESCCC(OC(=O)NC1CC1)O[C@H](OC)c1ccccc1I
InChIInChI=1S/C15H20INO4/c1-3-13(21-15(18)17-10-8-9-10)20-14(19-2)11-6-4-5-7-12(11)16/h4-7,10,13-14H,3,8-9H2,1-2H3,(H,17,18)/t13?,14-/m0/s1
InChIKeyNCYVGEKAUGFBDY-KZUDCZAMSA-N
MW405.23 g/mol
LogP3.58
Rot. Bonds7

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

[(1S)-1-[(S)-(2-iodophenyl)-methoxymethoxy]propyl] N-cyclopropylcarbamate (PubChem CID 142728093) has the molecular formula C15H20INO4 and a molecular weight of 405.23 g/mol. Its IUPAC name is [(1S)-1-[(S)-(2-iodophenyl)-methoxymethoxy]propyl] N-cyclopropylcarbamate.

Molecular Properties

Compound Name[(1S)-1-[(S)-(2-iodophenyl)-methoxymethoxy]propyl] N-cyclopropylcarbamate
PubChem CID142728093
Molecular FormulaC15H20INO4
Molecular Weight405.23 g/mol
Exact Mass405.04
IUPAC Name[(1S)-1-[(S)-(2-iodophenyl)-methoxymethoxy]propyl] N-cyclopropylcarbamate
SMILESCCC(OC(=O)NC1CC1)O[C@H](OC)c1ccccc1I
InChIInChI=1S/C15H20INO4/c1-3-13(21-15(18)17-10-8-9-10)20-14(19-2)11-6-4-5-7-12(11)16/h4-7,10,13-14H,3,8-9H2,1-2H3,(H,17,18)/t13?,14-/m0/s1
InChIKeyNCYVGEKAUGFBDY-KZUDCZAMSA-N
XLogP3.58
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.23
LogP ≤ 53.58
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

(2S)-N-cyclopropyl-2-(2-methoxyphenoxy)butanamide
CID 9172668
[1-hydroxy-1-(2-iodophenyl)butan-2-yl] carbamate
CID 56596322
methyl (3S)-3-amino-3-(2-iodophenyl)propanoate;hydrochloride
CID 171243191
methyl (3R)-3-amino-3-(2-iodophenyl)propanoate;hydrochloride
CID 171249924
methyl (2R)-2-hydroxy-2-(2-iodophenyl)acetate
CID 134694409
N-cyclopropyl-2-[2-(1-hydroxypropyl)phenoxy]propanamide
CID 43503504
(2S)-N-cyclopropyl-2-methoxy-2-phenylacetamide
CID 958449
[(1S,2S)-1-(2-iodophenyl)-1-methoxyhexan-2-yl] 2-cyclopropylacetate
CID 148885650
N'-cyclopropyl-N-[2-methoxy-2-(2-methylphenyl)ethyl]oxamide
CID 71810552
[1-(methoxymethoxy)-1-(2-methylphenyl)propan-2-yl] N-cyclohexylcarbamate
CID 123225281
methyl (2R)-2-amino-2-(2-iodophenyl)acetate;hydrochloride
CID 171230140
[1-(cyclopentylamino)-1-oxopropan-2-yl] 2-iodobenzoate
CID 3463336

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(S)-(2-iodophenyl)-methoxymethoxy]propyl] N-cyclopropylcarbamate?
The IUPAC name of [(1S)-1-[(S)-(2-iodophenyl)-methoxymethoxy]propyl] N-cyclopropylcarbamate (CID 142728093) is [(1S)-1-[(S)-(2-iodophenyl)-methoxymethoxy]propyl] N-cyclopropylcarbamate.
What is the SMILES notation for [(1S)-1-[(S)-(2-iodophenyl)-methoxymethoxy]propyl] N-cyclopropylcarbamate?
The canonical SMILES for [(1S)-1-[(S)-(2-iodophenyl)-methoxymethoxy]propyl] N-cyclopropylcarbamate is CCC(OC(=O)NC1CC1)O[C@H](OC)c1ccccc1I.
What is the InChIKey of [(1S)-1-[(S)-(2-iodophenyl)-methoxymethoxy]propyl] N-cyclopropylcarbamate?
The InChIKey is NCYVGEKAUGFBDY-KZUDCZAMSA-N. The full InChI is InChI=1S/C15H20INO4/c1-3-13(21-15(18)17-10-8-9-10)20-14(19-2)11-6-4-5-7-12(11)16/h4-7,10,13-14H,3,8-9H2,1-2H3,(H,17,18)/t13?,14-/m0/s1.
What are the key properties of [(1S)-1-[(S)-(2-iodophenyl)-methoxymethoxy]propyl] N-cyclopropylcarbamate?
[(1S)-1-[(S)-(2-iodophenyl)-methoxymethoxy]propyl] N-cyclopropylcarbamate has a molecular weight of 405.23 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(S)-(2-iodophenyl)-methoxymethoxy]propyl] N-cyclopropylcarbamate is sourced from PubChem (CID 142728093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).