1-O-benzyl 1-O'-(iodomethyl) cyclobutane-1,1-dicarboxylate

C14H15IO4 — CID 102602708

IUPAC1-O-benzyl 1-O'-(iodomethyl) cyclobutane-1,1-dicarboxylate
SMILESO=C(OCI)C1(C(=O)OCc2ccccc2)CCC1
InChIInChI=1S/C14H15IO4/c15-10-19-13(17)14(7-4-8-14)12(16)18-9-11-5-2-1-3-6-11/h1-3,5-6H,4,7-10H2
InChIKeyLMMUZHDYYJGXMM-UHFFFAOYSA-N
MW374.17 g/mol
LogP2.84
Rot. Bonds5

About 1-O-benzyl 1-O'-(iodomethyl) cyclobutane-1,1-dicarboxylate

1-O-benzyl 1-O'-(iodomethyl) cyclobutane-1,1-dicarboxylate (PubChem CID 102602708) has the molecular formula C14H15IO4 and a molecular weight of 374.17 g/mol. Its IUPAC name is 1-O-benzyl 1-O'-(iodomethyl) cyclobutane-1,1-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 1-O'-(iodomethyl) cyclobutane-1,1-dicarboxylate
PubChem CID102602708
Molecular FormulaC14H15IO4
Molecular Weight374.17 g/mol
Exact Mass374.00
IUPAC Name1-O-benzyl 1-O'-(iodomethyl) cyclobutane-1,1-dicarboxylate
SMILESO=C(OCI)C1(C(=O)OCc2ccccc2)CCC1
InChIInChI=1S/C14H15IO4/c15-10-19-13(17)14(7-4-8-14)12(16)18-9-11-5-2-1-3-6-11/h1-3,5-6H,4,7-10H2
InChIKeyLMMUZHDYYJGXMM-UHFFFAOYSA-N
XLogP2.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.17
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-O-benzyl 1-O'-(iodomethyl) cyclobutane-1,1-dicarboxylate 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

1-phenylmethoxycarbonylcyclohexane-1-carboxylic acid
CID 69040282
benzyl 1-formylcyclohexane-1-carboxylate
CID 18623884
3-O'-benzyl 3-O-ethyl piperidine-3,3-dicarboxylate
CID 22078511
benzyl 1-(iodomethyl)-2-oxocyclohexane-1-carboxylate
CID 68747993
benzyl 4-(aminomethyl)oxane-4-carboxylate
CID 115440225
benzyl 2-ethoxy-1,3,3-trimethylcyclohexane-1-carboxylate
CID 146647630
benzyl 1-[(1S)-1-hydroxyethyl]cyclopropane-1-carboxylate
CID 171991539
dibenzyl (1R,4R)-3,6-dioxo-2,5-diazabicyclo[2.2.2]octane-1,4-dicarboxylate
CID 101205282
2-[(1-phenylmethoxycarbonylcyclopentyl)amino]acetic acid
CID 70338287
benzyl (7aR)-1,2,3,3a,4,5,6,7-octahydroindole-7a-carboxylate
CID 70554179
benzyl (2S)-2-(hydroxymethyl)oxirane-2-carboxylate
CID 130249482
benzyl (1R)-1-hydroxy-3-oxocyclohexane-1-carboxylate
CID 10824432

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 1-O'-(iodomethyl) cyclobutane-1,1-dicarboxylate?
The IUPAC name of 1-O-benzyl 1-O'-(iodomethyl) cyclobutane-1,1-dicarboxylate (CID 102602708) is 1-O-benzyl 1-O'-(iodomethyl) cyclobutane-1,1-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 1-O'-(iodomethyl) cyclobutane-1,1-dicarboxylate?
The canonical SMILES for 1-O-benzyl 1-O'-(iodomethyl) cyclobutane-1,1-dicarboxylate is O=C(OCI)C1(C(=O)OCc2ccccc2)CCC1.
What is the InChIKey of 1-O-benzyl 1-O'-(iodomethyl) cyclobutane-1,1-dicarboxylate?
The InChIKey is LMMUZHDYYJGXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15IO4/c15-10-19-13(17)14(7-4-8-14)12(16)18-9-11-5-2-1-3-6-11/h1-3,5-6H,4,7-10H2.
What are the key properties of 1-O-benzyl 1-O'-(iodomethyl) cyclobutane-1,1-dicarboxylate?
1-O-benzyl 1-O'-(iodomethyl) cyclobutane-1,1-dicarboxylate has a molecular weight of 374.17 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 1-O'-(iodomethyl) cyclobutane-1,1-dicarboxylate is sourced from PubChem (CID 102602708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).