[(7S)-3-(iodomethyl)-1-adamantyl] methyl carbonate

C13H19IO3 — CID 146177999

IUPAC[(7S)-3-(iodomethyl)-1-adamantyl] methyl carbonate
SMILESCOC(=O)OC12CC3C[C@@H](CC(CI)(C3)C1)C2
InChIInChI=1S/C13H19IO3/c1-16-11(15)17-13-5-9-2-10(6-13)4-12(3-9,7-13)8-14/h9-10H,2-8H2,1H3/t9-,10?,12?,13?/m0/s1
InChIKeyATWUHEOATDBLCH-IKLSWPCZSA-N
MW350.20 g/mol
LogP3.54
Rot. Bonds2

About [(7S)-3-(iodomethyl)-1-adamantyl] methyl carbonate

[(7S)-3-(iodomethyl)-1-adamantyl] methyl carbonate (PubChem CID 146177999) has the molecular formula C13H19IO3 and a molecular weight of 350.20 g/mol. Its IUPAC name is [(7S)-3-(iodomethyl)-1-adamantyl] methyl carbonate.

Molecular Properties

Compound Name[(7S)-3-(iodomethyl)-1-adamantyl] methyl carbonate
PubChem CID146177999
Molecular FormulaC13H19IO3
Molecular Weight350.20 g/mol
Exact Mass350.04
IUPAC Name[(7S)-3-(iodomethyl)-1-adamantyl] methyl carbonate
SMILESCOC(=O)OC12CC3C[C@@H](CC(CI)(C3)C1)C2
InChIInChI=1S/C13H19IO3/c1-16-11(15)17-13-5-9-2-10(6-13)4-12(3-9,7-13)8-14/h9-10H,2-8H2,1H3/t9-,10?,12?,13?/m0/s1
InChIKeyATWUHEOATDBLCH-IKLSWPCZSA-N
XLogP3.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.20
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(7S)-3-(iodomethyl)-1-adamantyl] methyl carbonate 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

[3-(methoxymethyl)-1-adamantyl] acetate
CID 177115329
methyl (3-nitro-1-adamantyl) carbonate
CID 22463558
[3-(hydroxymethyl)-1-adamantyl] 2-methylbutanoate
CID 58887213
2-(3-acetyloxy-1-adamantyl)ethyl acetate
CID 165351607
(3-methoxy-1-adamantyl)methyl acetate
CID 118908215
N-[(5S,7R)-3-(methoxymethyl)-1-adamantyl]acetamide
CID 10514046
(3-iodo-1-tricyclo[3.2.1.03,6]octanyl) methyl carbonate
CID 148704142
2,2-difluoropropyl 3-[(3-hydroxy-1-adamantyl)methoxycarbonyloxy]adamantane-1-carboxylate
CID 157260819
(3-hydroxy-1-adamantyl) 2-(1-adamantylmethyl)-3-oxopropanoate
CID 91565761
(3-hydroxy-1-adamantyl) 2-ethyl-3-methylbutanoate
CID 129308989
1,1-difluoro-2-[[3-[(3-hydroxy-1-adamantyl)oxycarbonyloxy]-1-adamantyl]methoxy]-2-oxoethanesulfonic acid
CID 88879176
[3-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate
CID 71232332

Frequently Asked Questions

What is the IUPAC name of [(7S)-3-(iodomethyl)-1-adamantyl] methyl carbonate?
The IUPAC name of [(7S)-3-(iodomethyl)-1-adamantyl] methyl carbonate (CID 146177999) is [(7S)-3-(iodomethyl)-1-adamantyl] methyl carbonate.
What is the SMILES notation for [(7S)-3-(iodomethyl)-1-adamantyl] methyl carbonate?
The canonical SMILES for [(7S)-3-(iodomethyl)-1-adamantyl] methyl carbonate is COC(=O)OC12CC3C[C@@H](CC(CI)(C3)C1)C2.
What is the InChIKey of [(7S)-3-(iodomethyl)-1-adamantyl] methyl carbonate?
The InChIKey is ATWUHEOATDBLCH-IKLSWPCZSA-N. The full InChI is InChI=1S/C13H19IO3/c1-16-11(15)17-13-5-9-2-10(6-13)4-12(3-9,7-13)8-14/h9-10H,2-8H2,1H3/t9-,10?,12?,13?/m0/s1.
What are the key properties of [(7S)-3-(iodomethyl)-1-adamantyl] methyl carbonate?
[(7S)-3-(iodomethyl)-1-adamantyl] methyl carbonate has a molecular weight of 350.20 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S)-3-(iodomethyl)-1-adamantyl] methyl carbonate is sourced from PubChem (CID 146177999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).