[(1S)-1-hydroxy-1-(2-iodophenyl)-3-methylbutyl] N-benzylcarbamate

C19H22INO3 — CID 140610626

IUPAC[(1S)-1-hydroxy-1-(2-iodophenyl)-3-methylbutyl] N-benzylcarbamate
SMILESCC(C)C[C@](O)(OC(=O)NCc1ccccc1)c1ccccc1I
InChIInChI=1S/C19H22INO3/c1-14(2)12-19(23,16-10-6-7-11-17(16)20)24-18(22)21-13-15-8-4-3-5-9-15/h3-11,14,23H,12-13H2,1-2H3,(H,21,22)/t19-/m0/s1
InChIKeyHVEWGSDWYGMJQE-IBGZPJMESA-N
MW439.29 g/mol
LogP4.41
Rot. Bonds6

About [(1S)-1-hydroxy-1-(2-iodophenyl)-3-methylbutyl] N-benzylcarbamate

[(1S)-1-hydroxy-1-(2-iodophenyl)-3-methylbutyl] N-benzylcarbamate (PubChem CID 140610626) has the molecular formula C19H22INO3 and a molecular weight of 439.29 g/mol. Its IUPAC name is [(1S)-1-hydroxy-1-(2-iodophenyl)-3-methylbutyl] N-benzylcarbamate.

Molecular Properties

Compound Name[(1S)-1-hydroxy-1-(2-iodophenyl)-3-methylbutyl] N-benzylcarbamate
PubChem CID140610626
Molecular FormulaC19H22INO3
Molecular Weight439.29 g/mol
Exact Mass439.06
IUPAC Name[(1S)-1-hydroxy-1-(2-iodophenyl)-3-methylbutyl] N-benzylcarbamate
SMILESCC(C)C[C@](O)(OC(=O)NCc1ccccc1)c1ccccc1I
InChIInChI=1S/C19H22INO3/c1-14(2)12-19(23,16-10-6-7-11-17(16)20)24-18(22)21-13-15-8-4-3-5-9-15/h3-11,14,23H,12-13H2,1-2H3,(H,21,22)/t19-/m0/s1
InChIKeyHVEWGSDWYGMJQE-IBGZPJMESA-N
XLogP4.41
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.29
LogP ≤ 54.41
H-Bond Donors ≤ 52
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'}

Analyze [(1S)-1-hydroxy-1-(2-iodophenyl)-3-methylbutyl] N-benzylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S)-1-(2-iodophenyl)-1-methoxypropyl] N-benzylcarbamate
CID 141371940
[(1S)-1-(2-iodophenyl)-1-methoxy-3-methylbutyl] N-propan-2-ylcarbamate
CID 140610646
1-benzyl-3-(2-methylpropoxy)urea
CID 103829351
tert-butyl N-[[3-[(benzylamino)methyl]phenyl]methyl]carbamate
CID 66616766
benzene;ethyl N-benzylcarbamate
CID 67715166
3-hydroxybutyl N-benzylcarbamate
CID 142744474
but-3-en-2-yl N-benzylcarbamate
CID 130012657
[1-(2-aminoethylamino)-1-oxopropan-2-yl] N-benzylcarbamate
CID 162689535
3-(2-iodophenyl)-2,4-dimethylpentan-3-ol
CID 11974474
methyl propanoate;2-methylpropyl N-benzylcarbamate
CID 67451217
[(2R)-1-amino-1-oxobutan-2-yl] N-benzylcarbamate
CID 175581650
(4-bromo-3-oxobutan-2-yl) N-benzylcarbamate
CID 123160195

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-hydroxy-1-(2-iodophenyl)-3-methylbutyl] N-benzylcarbamate?
The IUPAC name of [(1S)-1-hydroxy-1-(2-iodophenyl)-3-methylbutyl] N-benzylcarbamate (CID 140610626) is [(1S)-1-hydroxy-1-(2-iodophenyl)-3-methylbutyl] N-benzylcarbamate.
What is the SMILES notation for [(1S)-1-hydroxy-1-(2-iodophenyl)-3-methylbutyl] N-benzylcarbamate?
The canonical SMILES for [(1S)-1-hydroxy-1-(2-iodophenyl)-3-methylbutyl] N-benzylcarbamate is CC(C)C[C@](O)(OC(=O)NCc1ccccc1)c1ccccc1I.
What is the InChIKey of [(1S)-1-hydroxy-1-(2-iodophenyl)-3-methylbutyl] N-benzylcarbamate?
The InChIKey is HVEWGSDWYGMJQE-IBGZPJMESA-N. The full InChI is InChI=1S/C19H22INO3/c1-14(2)12-19(23,16-10-6-7-11-17(16)20)24-18(22)21-13-15-8-4-3-5-9-15/h3-11,14,23H,12-13H2,1-2H3,(H,21,22)/t19-/m0/s1.
What are the key properties of [(1S)-1-hydroxy-1-(2-iodophenyl)-3-methylbutyl] N-benzylcarbamate?
[(1S)-1-hydroxy-1-(2-iodophenyl)-3-methylbutyl] N-benzylcarbamate has a molecular weight of 439.29 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-hydroxy-1-(2-iodophenyl)-3-methylbutyl] N-benzylcarbamate is sourced from PubChem (CID 140610626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).