trans-ethyl (1R,3S)-1-ethyl-3-(hydroxymethyl)-3-methyl-2-oxocyclobutane-1-carboxylate

C11H18O4 — CID 102412001

IUPACtrans-ethyl (1R,3S)-1-ethyl-3-(hydroxymethyl)-3-methyl-2-oxocyclobutane-1-carboxylate
SMILESCCOC(=O)[C@]1(CC)C[C@@](C)(CO)C1=O
InChIInChI=1S/C11H18O4/c1-4-11(9(14)15-5-2)6-10(3,7-12)8(11)13/h12H,4-7H2,1-3H3/t10-,11+/m0/s1
InChIKeyNSWAOXNESXFJNI-WDEREUQCSA-N
MW214.26 g/mol
LogP0.92
Rot. Bonds4

About trans-ethyl (1R,3S)-1-ethyl-3-(hydroxymethyl)-3-methyl-2-oxocyclobutane-1-carboxylate

trans-ethyl (1R,3S)-1-ethyl-3-(hydroxymethyl)-3-methyl-2-oxocyclobutane-1-carboxylate (PubChem CID 102412001) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is trans-ethyl (1R,3S)-1-ethyl-3-(hydroxymethyl)-3-methyl-2-oxocyclobutane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1R,3S)-1-ethyl-3-(hydroxymethyl)-3-methyl-2-oxocyclobutane-1-carboxylate
PubChem CID102412001
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Nametrans-ethyl (1R,3S)-1-ethyl-3-(hydroxymethyl)-3-methyl-2-oxocyclobutane-1-carboxylate
SMILESCCOC(=O)[C@]1(CC)C[C@@](C)(CO)C1=O
InChIInChI=1S/C11H18O4/c1-4-11(9(14)15-5-2)6-10(3,7-12)8(11)13/h12H,4-7H2,1-3H3/t10-,11+/m0/s1
InChIKeyNSWAOXNESXFJNI-WDEREUQCSA-N
XLogP0.92
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-Acetyl-4-(ethoxycarbonyl)heptanedioic acid
CID 2776054
Diisopropyl 3,3-bis(hydroxymethyl)cyclobutane-1,1-dicarboxylate
CID 71300278
2-Acetyl-2-methylpentanedioic acid, 1-ethyl ester 5-methyl ester
CID 575226
Ethyl 5-hydroxy-2,2-dimethyl-3-oxopentanoate
CID 13088690
4,4-Dicarbethoxycaproic acid
CID 129811037
Diethyl 2,4-diacetyl-2-(hydroxymethyl)pentanedioate
CID 236137
Diethyl 2,4-diacetyl-2,4-bis(hydroxymethyl)pentanedioate
CID 239290
4-Ethoxycarbonyl-5-oxohexanoic acid
CID 10058657
Diethyl 2-acetyl-2-ethylpentanedioate
CID 12441491
4-Ethoxycarbonyl-4-ethyl-5-oxohexanoic acid
CID 12823712
4-Acetyl-4-ethoxycarbonylheptanoic acid
CID 12823713
4-Acetyl-4-ethoxycarbonyloctanoic acid
CID 12823714

Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1R,3S)-1-ethyl-3-(hydroxymethyl)-3-methyl-2-oxocyclobutane-1-carboxylate?
The IUPAC name of trans-ethyl (1R,3S)-1-ethyl-3-(hydroxymethyl)-3-methyl-2-oxocyclobutane-1-carboxylate (CID 102412001) is trans-ethyl (1R,3S)-1-ethyl-3-(hydroxymethyl)-3-methyl-2-oxocyclobutane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1R,3S)-1-ethyl-3-(hydroxymethyl)-3-methyl-2-oxocyclobutane-1-carboxylate?
The canonical SMILES for trans-ethyl (1R,3S)-1-ethyl-3-(hydroxymethyl)-3-methyl-2-oxocyclobutane-1-carboxylate is CCOC(=O)[C@]1(CC)C[C@@](C)(CO)C1=O.
What is the InChIKey of trans-ethyl (1R,3S)-1-ethyl-3-(hydroxymethyl)-3-methyl-2-oxocyclobutane-1-carboxylate?
The InChIKey is NSWAOXNESXFJNI-WDEREUQCSA-N. The full InChI is InChI=1S/C11H18O4/c1-4-11(9(14)15-5-2)6-10(3,7-12)8(11)13/h12H,4-7H2,1-3H3/t10-,11+/m0/s1.
What are the key properties of trans-ethyl (1R,3S)-1-ethyl-3-(hydroxymethyl)-3-methyl-2-oxocyclobutane-1-carboxylate?
trans-ethyl (1R,3S)-1-ethyl-3-(hydroxymethyl)-3-methyl-2-oxocyclobutane-1-carboxylate has a molecular weight of 214.26 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1R,3S)-1-ethyl-3-(hydroxymethyl)-3-methyl-2-oxocyclobutane-1-carboxylate is sourced from PubChem (CID 102412001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).