[2-[(1S,2S)-2-(benzylcarbamoyloxy)-1-methoxybutyl]phenyl]iodanium

C19H23INO3+ — CID 163720504

IUPAC[2-[(1S,2S)-2-(benzylcarbamoyloxy)-1-methoxybutyl]phenyl]iodanium
SMILESCC[C@H](OC(=O)NCc1ccccc1)[C@@H](OC)c1ccccc1[IH+]
InChIInChI=1S/C19H22INO3/c1-3-17(18(23-2)15-11-7-8-12-16(15)20)24-19(22)21-13-14-9-5-4-6-10-14/h4-12,17-18,20H,3,13H2,1-2H3/p+1/t17-,18-/m0/s1
InChIKeyKRDCYOBBZOQPFW-ROUUACIJSA-O
MW440.30 g/mol
LogP0.53
Rot. Bonds7

About [2-[(1S,2S)-2-(benzylcarbamoyloxy)-1-methoxybutyl]phenyl]iodanium

[2-[(1S,2S)-2-(benzylcarbamoyloxy)-1-methoxybutyl]phenyl]iodanium (PubChem CID 163720504) has the molecular formula C19H23INO3+ and a molecular weight of 440.30 g/mol. Its IUPAC name is [2-[(1S,2S)-2-(benzylcarbamoyloxy)-1-methoxybutyl]phenyl]iodanium.

Molecular Properties

Compound Name[2-[(1S,2S)-2-(benzylcarbamoyloxy)-1-methoxybutyl]phenyl]iodanium
PubChem CID163720504
Molecular FormulaC19H23INO3+
Molecular Weight440.30 g/mol
Exact Mass440.07
IUPAC Name[2-[(1S,2S)-2-(benzylcarbamoyloxy)-1-methoxybutyl]phenyl]iodanium
SMILESCC[C@H](OC(=O)NCc1ccccc1)[C@@H](OC)c1ccccc1[IH+]
InChIInChI=1S/C19H22INO3/c1-3-17(18(23-2)15-11-7-8-12-16(15)20)24-19(22)21-13-14-9-5-4-6-10-14/h4-12,17-18,20H,3,13H2,1-2H3/p+1/t17-,18-/m0/s1
InChIKeyKRDCYOBBZOQPFW-ROUUACIJSA-O
XLogP0.53
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.30
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[1-methoxy-3-methyl-1-(2-methylphenyl)butan-2-yl] N-benzylcarbamate
CID 123940919
[(2R)-1-amino-1-oxobutan-2-yl] N-benzylcarbamate
CID 175581650
1-phenylmethoxybutan-2-yl N-benzylcarbamate
CID 101250617
(3S,4R)-3-(benzylamino)-4-methoxyhexan-2-one
CID 95048845
[1-hydroxy-1-(2-methylphenyl)propan-2-yl] N-benzylcarbamate
CID 123699873
benzene;ethyl N-benzylcarbamate
CID 67715166
but-3-en-2-yl N-benzylcarbamate
CID 130012657
[(2S)-1-amino-1-oxopentan-2-yl] N-benzylcarbamate
CID 175581620
[(2R)-3-methyl-1-(2-methylphenyl)butan-2-yl] N-benzylcarbamate
CID 144705783
(4-bromo-3-oxobutan-2-yl) N-benzylcarbamate
CID 123160195
[(2R,3S)-3-acetyloxy-1,4-bis(benzylamino)-1,4-dioxobutan-2-yl] acetate
CID 7232226
3-[1-(benzylcarbamoyloxy)propoxy]benzoic acid
CID 101250629

Frequently Asked Questions

What is the IUPAC name of [2-[(1S,2S)-2-(benzylcarbamoyloxy)-1-methoxybutyl]phenyl]iodanium?
The IUPAC name of [2-[(1S,2S)-2-(benzylcarbamoyloxy)-1-methoxybutyl]phenyl]iodanium (CID 163720504) is [2-[(1S,2S)-2-(benzylcarbamoyloxy)-1-methoxybutyl]phenyl]iodanium.
What is the SMILES notation for [2-[(1S,2S)-2-(benzylcarbamoyloxy)-1-methoxybutyl]phenyl]iodanium?
The canonical SMILES for [2-[(1S,2S)-2-(benzylcarbamoyloxy)-1-methoxybutyl]phenyl]iodanium is CC[C@H](OC(=O)NCc1ccccc1)[C@@H](OC)c1ccccc1[IH+].
What is the InChIKey of [2-[(1S,2S)-2-(benzylcarbamoyloxy)-1-methoxybutyl]phenyl]iodanium?
The InChIKey is KRDCYOBBZOQPFW-ROUUACIJSA-O. The full InChI is InChI=1S/C19H22INO3/c1-3-17(18(23-2)15-11-7-8-12-16(15)20)24-19(22)21-13-14-9-5-4-6-10-14/h4-12,17-18,20H,3,13H2,1-2H3/p+1/t17-,18-/m0/s1.
What are the key properties of [2-[(1S,2S)-2-(benzylcarbamoyloxy)-1-methoxybutyl]phenyl]iodanium?
[2-[(1S,2S)-2-(benzylcarbamoyloxy)-1-methoxybutyl]phenyl]iodanium has a molecular weight of 440.30 g/mol, XLogP of 0.53, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1S,2S)-2-(benzylcarbamoyloxy)-1-methoxybutyl]phenyl]iodanium is sourced from PubChem (CID 163720504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).