[(1S)-1-(2-iodophenyl)-1-methoxypropyl] N-benzylcarbamate

C18H20INO3 — CID 141371940

IUPAC[(1S)-1-(2-iodophenyl)-1-methoxypropyl] N-benzylcarbamate
SMILESCC[C@](OC)(OC(=O)NCc1ccccc1)c1ccccc1I
InChIInChI=1S/C18H20INO3/c1-3-18(22-2,15-11-7-8-12-16(15)19)23-17(21)20-13-14-9-5-4-6-10-14/h4-12H,3,13H2,1-2H3,(H,20,21)/t18-/m0/s1
InChIKeyGMNRQCQWIQMQLE-SFHVURJKSA-N
MW425.27 g/mol
LogP4.43
Rot. Bonds6

About [(1S)-1-(2-iodophenyl)-1-methoxypropyl] N-benzylcarbamate

[(1S)-1-(2-iodophenyl)-1-methoxypropyl] N-benzylcarbamate (PubChem CID 141371940) has the molecular formula C18H20INO3 and a molecular weight of 425.27 g/mol. Its IUPAC name is [(1S)-1-(2-iodophenyl)-1-methoxypropyl] N-benzylcarbamate.

Molecular Properties

Compound Name[(1S)-1-(2-iodophenyl)-1-methoxypropyl] N-benzylcarbamate
PubChem CID141371940
Molecular FormulaC18H20INO3
Molecular Weight425.27 g/mol
Exact Mass425.05
IUPAC Name[(1S)-1-(2-iodophenyl)-1-methoxypropyl] N-benzylcarbamate
SMILESCC[C@](OC)(OC(=O)NCc1ccccc1)c1ccccc1I
InChIInChI=1S/C18H20INO3/c1-3-18(22-2,15-11-7-8-12-16(15)19)23-17(21)20-13-14-9-5-4-6-10-14/h4-12H,3,13H2,1-2H3,(H,20,21)/t18-/m0/s1
InChIKeyGMNRQCQWIQMQLE-SFHVURJKSA-N
XLogP4.43
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.27
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

[(1S)-1-hydroxy-1-(2-iodophenyl)-3-methylbutyl] N-benzylcarbamate
CID 140610626
[(1S)-1-(2-iodophenyl)-1-methoxy-3-methylbutyl] N-propan-2-ylcarbamate
CID 140610646
benzene;ethyl N-benzylcarbamate
CID 67715166
tert-butyl N-[[3-[(benzylamino)methyl]phenyl]methyl]carbamate
CID 66616766
ethyl N-(benzylcarbamoyl)carbamate
CID 2748727
N-benzyl-N'-(2-methoxy-2-phenylbutyl)oxamide
CID 90599704
[(2R)-1-amino-1-oxobutan-2-yl] N-benzylcarbamate
CID 175581650
3-amino-N-benzyl-2,2-dimethoxypropanamide
CID 89307343
propylsulfamoyl N-benzylcarbamate
CID 90890692
tert-butyl N-[2-(benzylamino)-2-oxoethyl]carbamate;methanamine
CID 145259972
tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157
(4-methylphenyl) N-benzylcarbamate
CID 14292552

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(2-iodophenyl)-1-methoxypropyl] N-benzylcarbamate?
The IUPAC name of [(1S)-1-(2-iodophenyl)-1-methoxypropyl] N-benzylcarbamate (CID 141371940) is [(1S)-1-(2-iodophenyl)-1-methoxypropyl] N-benzylcarbamate.
What is the SMILES notation for [(1S)-1-(2-iodophenyl)-1-methoxypropyl] N-benzylcarbamate?
The canonical SMILES for [(1S)-1-(2-iodophenyl)-1-methoxypropyl] N-benzylcarbamate is CC[C@](OC)(OC(=O)NCc1ccccc1)c1ccccc1I.
What is the InChIKey of [(1S)-1-(2-iodophenyl)-1-methoxypropyl] N-benzylcarbamate?
The InChIKey is GMNRQCQWIQMQLE-SFHVURJKSA-N. The full InChI is InChI=1S/C18H20INO3/c1-3-18(22-2,15-11-7-8-12-16(15)19)23-17(21)20-13-14-9-5-4-6-10-14/h4-12H,3,13H2,1-2H3,(H,20,21)/t18-/m0/s1.
What are the key properties of [(1S)-1-(2-iodophenyl)-1-methoxypropyl] N-benzylcarbamate?
[(1S)-1-(2-iodophenyl)-1-methoxypropyl] N-benzylcarbamate has a molecular weight of 425.27 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(2-iodophenyl)-1-methoxypropyl] N-benzylcarbamate is sourced from PubChem (CID 141371940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).