trans-methyl (1R,3R)-3-formyl-2,2-dimethylcyclobutane-1-carboxylate

C9H14O3 — CID 130892217

IUPACtrans-methyl (1R,3R)-3-formyl-2,2-dimethylcyclobutane-1-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](C=O)C1(C)C
InChIInChI=1S/C9H14O3/c1-9(2)6(5-10)4-7(9)8(11)12-3/h5-7H,4H2,1-3H3/t6-,7-/m0/s1
InChIKeyRLWNQUXRXORXAI-BQBZGAKWSA-N
MW170.21 g/mol
LogP1.02
Rot. Bonds2

About trans-methyl (1R,3R)-3-formyl-2,2-dimethylcyclobutane-1-carboxylate

trans-methyl (1R,3R)-3-formyl-2,2-dimethylcyclobutane-1-carboxylate (PubChem CID 130892217) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is trans-methyl (1R,3R)-3-formyl-2,2-dimethylcyclobutane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,3R)-3-formyl-2,2-dimethylcyclobutane-1-carboxylate
PubChem CID130892217
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Nametrans-methyl (1R,3R)-3-formyl-2,2-dimethylcyclobutane-1-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](C=O)C1(C)C
InChIInChI=1S/C9H14O3/c1-9(2)6(5-10)4-7(9)8(11)12-3/h5-7H,4H2,1-3H3/t6-,7-/m0/s1
InChIKeyRLWNQUXRXORXAI-BQBZGAKWSA-N
XLogP1.02
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze trans-methyl (1R,3R)-3-formyl-2,2-dimethylcyclobutane-1-carboxylate 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

trans-(1R,3R)-2,2-dimethylcyclobutane-1,3-dicarbaldehyde
CID 93496108
(1S,2R,4S)-4-methoxycarbonyl-2,3,3-trimethylcyclopentane-1-carboxylic acid
CID 15539261
trans-methyl (1S,2S)-2-ethenyl-2-methylcyclopropane-1-carboxylate
CID 10909650
methyl 2-formylcyclobutane-1-carboxylate
CID 12721333
cis-methyl (1S,2S)-2-formylcyclobutane-1-carboxylate
CID 93496244
dimethyl 1-methylcyclopropane-1,2-dicarboxylate
CID 574541
tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542
trans-methyl (1S,2R)-2-ethyl-2-methylcyclopropane-1-carboxylate
CID 129452445
methyl (1R,4R,6S)-1,3,3-trimethyl-2,7-dioxabicyclo[2.2.1]heptane-6-carboxylate
CID 23270331
trans-methyl (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 7023133
methyl 4-formamidocyclohexane-1-carboxylate
CID 89096292

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,3R)-3-formyl-2,2-dimethylcyclobutane-1-carboxylate?
The IUPAC name of trans-methyl (1R,3R)-3-formyl-2,2-dimethylcyclobutane-1-carboxylate (CID 130892217) is trans-methyl (1R,3R)-3-formyl-2,2-dimethylcyclobutane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,3R)-3-formyl-2,2-dimethylcyclobutane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,3R)-3-formyl-2,2-dimethylcyclobutane-1-carboxylate is COC(=O)[C@@H]1C[C@@H](C=O)C1(C)C.
What is the InChIKey of trans-methyl (1R,3R)-3-formyl-2,2-dimethylcyclobutane-1-carboxylate?
The InChIKey is RLWNQUXRXORXAI-BQBZGAKWSA-N. The full InChI is InChI=1S/C9H14O3/c1-9(2)6(5-10)4-7(9)8(11)12-3/h5-7H,4H2,1-3H3/t6-,7-/m0/s1.
What are the key properties of trans-methyl (1R,3R)-3-formyl-2,2-dimethylcyclobutane-1-carboxylate?
trans-methyl (1R,3R)-3-formyl-2,2-dimethylcyclobutane-1-carboxylate has a molecular weight of 170.21 g/mol, XLogP of 1.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,3R)-3-formyl-2,2-dimethylcyclobutane-1-carboxylate is sourced from PubChem (CID 130892217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).