ditert-butyl 3-(bromomethyl)cyclobutane-1,1-dicarboxylate

C15H25BrO4 — CID 151367160

IUPACditert-butyl 3-(bromomethyl)cyclobutane-1,1-dicarboxylate
SMILESCC(C)(C)OC(=O)C1(C(=O)OC(C)(C)C)CC(CBr)C1
InChIInChI=1S/C15H25BrO4/c1-13(2,3)19-11(17)15(7-10(8-15)9-16)12(18)20-14(4,5)6/h10H,7-9H2,1-6H3
InChIKeyOPRDQCRXGSAFFP-UHFFFAOYSA-N
MW349.27 g/mol
LogP3.46
Rot. Bonds3

About ditert-butyl 3-(bromomethyl)cyclobutane-1,1-dicarboxylate

ditert-butyl 3-(bromomethyl)cyclobutane-1,1-dicarboxylate (PubChem CID 151367160) has the molecular formula C15H25BrO4 and a molecular weight of 349.27 g/mol. Its IUPAC name is ditert-butyl 3-(bromomethyl)cyclobutane-1,1-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 3-(bromomethyl)cyclobutane-1,1-dicarboxylate
PubChem CID151367160
Molecular FormulaC15H25BrO4
Molecular Weight349.27 g/mol
Exact Mass348.09
IUPAC Nameditert-butyl 3-(bromomethyl)cyclobutane-1,1-dicarboxylate
SMILESCC(C)(C)OC(=O)C1(C(=O)OC(C)(C)C)CC(CBr)C1
InChIInChI=1S/C15H25BrO4/c1-13(2,3)19-11(17)15(7-10(8-15)9-16)12(18)20-14(4,5)6/h10H,7-9H2,1-6H3
InChIKeyOPRDQCRXGSAFFP-UHFFFAOYSA-N
XLogP3.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.27
LogP ≤ 53.46
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'}

Analyze ditert-butyl 3-(bromomethyl)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

tert-butyl 1-acetylcyclopentane-1-carboxylate;1,4-dibromobutane
CID 159278524
tert-butyl 1,3-diaminocyclobutane-1-carboxylate
CID 141497199
tert-butyl 7-(bromomethyl)-2-azaspiro[3.5]nonane-2-carboxylate
CID 163218590
tert-butyl 1-amino-4-(hydroxymethyl)cyclohexane-1-carboxylate
CID 142653726
1-O'-tert-butyl 1-O-(chloromethyl) cyclopropane-1,1-dicarboxylate
CID 155592238
2-O-tert-butyl 5-O,5-O'-dimethyl 1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2,5,5-tricarboxylate
CID 14661831
3,3,5-trimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid
CID 165470114
ditert-butyl 1-chlorocyclopropane-1,2-dicarboxylate
CID 23158970
cis-tert-butyl (1R,2R)-2-(bromomethyl)cyclopropane-1-carboxylate
CID 155978160
cis-tert-butyl (1S,3S)-2,2-dichloro-3-methyl-1-methylsulfanylcyclopropane-1-carboxylate
CID 117063224
tert-butyl 2-(bromomethyl)-6-azaspiro[2.5]octane-6-carboxylate
CID 121207544
ditert-butyl aziridine-2,2-dicarboxylate
CID 102235849

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 3-(bromomethyl)cyclobutane-1,1-dicarboxylate?
The IUPAC name of ditert-butyl 3-(bromomethyl)cyclobutane-1,1-dicarboxylate (CID 151367160) is ditert-butyl 3-(bromomethyl)cyclobutane-1,1-dicarboxylate.
What is the SMILES notation for ditert-butyl 3-(bromomethyl)cyclobutane-1,1-dicarboxylate?
The canonical SMILES for ditert-butyl 3-(bromomethyl)cyclobutane-1,1-dicarboxylate is CC(C)(C)OC(=O)C1(C(=O)OC(C)(C)C)CC(CBr)C1.
What is the InChIKey of ditert-butyl 3-(bromomethyl)cyclobutane-1,1-dicarboxylate?
The InChIKey is OPRDQCRXGSAFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25BrO4/c1-13(2,3)19-11(17)15(7-10(8-15)9-16)12(18)20-14(4,5)6/h10H,7-9H2,1-6H3.
What are the key properties of ditert-butyl 3-(bromomethyl)cyclobutane-1,1-dicarboxylate?
ditert-butyl 3-(bromomethyl)cyclobutane-1,1-dicarboxylate has a molecular weight of 349.27 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 3-(bromomethyl)cyclobutane-1,1-dicarboxylate is sourced from PubChem (CID 151367160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).