trans-diethyl (1S,2S)-cyclopropane-1,2-dicarboxylate

C9H14O4 — CID 642981

IUPACtrans-diethyl (1S,2S)-cyclopropane-1,2-dicarboxylate
SMILESCCOC(=O)[C@H]1C[C@@H]1C(=O)OCC
InChIInChI=1S/C9H14O4/c1-3-12-8(10)6-5-7(6)9(11)13-4-2/h6-7H,3-5H2,1-2H3/t6-,7-/m0/s1
InChIKeySXLDHZFJMXLFJU-BQBZGAKWSA-N
MW186.21 g/mol
LogP0.75
Rot. Bonds4

About trans-diethyl (1S,2S)-cyclopropane-1,2-dicarboxylate

trans-diethyl (1S,2S)-cyclopropane-1,2-dicarboxylate (PubChem CID 642981) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is trans-diethyl (1S,2S)-cyclopropane-1,2-dicarboxylate.

Molecular Properties

Compound Nametrans-diethyl (1S,2S)-cyclopropane-1,2-dicarboxylate
PubChem CID642981
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Nametrans-diethyl (1S,2S)-cyclopropane-1,2-dicarboxylate
SMILESCCOC(=O)[C@H]1C[C@@H]1C(=O)OCC
InChIInChI=1S/C9H14O4/c1-3-12-8(10)6-5-7(6)9(11)13-4-2/h6-7H,3-5H2,1-2H3/t6-,7-/m0/s1
InChIKeySXLDHZFJMXLFJU-BQBZGAKWSA-N
XLogP0.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Dimethyl (1R,2S)-cyclopropane-1,2-dicarboxylate
CID 642979
1,2-Dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542
Dimethyl trans-1,2-cyclopropanedicarboxylate
CID 6429599
Trimethyl 1,2,3-propanetricarboxylate
CID 581486
(1R,2S)-2-(methoxycarbonyl)cyclopropane-1-carboxylic acid
CID 12510973
Diethyl cyclopropane-1,2-dicarboxylate
CID 89350
1-Methyl (1R,2S)-1,2-cyclopropanedicarboxylate
CID 10975600
2-(Ethoxycarbonyl)cyclopropane-1-carboxylic acid
CID 317445
(1S,2S)-2-(Ethoxycarbonyl)cyclopropane-1-carboxylic acid
CID 21729434
(1R,2R)-2-(ethoxycarbonyl)cyclopropane-1-carboxylic acid
CID 11535603
1-Ethoxycarbonylcyclopropanecarboxylic acid
CID 12510971
Tripropyl propane-1,2,3-tricarboxylate
CID 220124

Frequently Asked Questions

What is the IUPAC name of trans-diethyl (1S,2S)-cyclopropane-1,2-dicarboxylate?
The IUPAC name of trans-diethyl (1S,2S)-cyclopropane-1,2-dicarboxylate (CID 642981) is trans-diethyl (1S,2S)-cyclopropane-1,2-dicarboxylate.
What is the SMILES notation for trans-diethyl (1S,2S)-cyclopropane-1,2-dicarboxylate?
The canonical SMILES for trans-diethyl (1S,2S)-cyclopropane-1,2-dicarboxylate is CCOC(=O)[C@H]1C[C@@H]1C(=O)OCC.
What is the InChIKey of trans-diethyl (1S,2S)-cyclopropane-1,2-dicarboxylate?
The InChIKey is SXLDHZFJMXLFJU-BQBZGAKWSA-N. The full InChI is InChI=1S/C9H14O4/c1-3-12-8(10)6-5-7(6)9(11)13-4-2/h6-7H,3-5H2,1-2H3/t6-,7-/m0/s1.
What are the key properties of trans-diethyl (1S,2S)-cyclopropane-1,2-dicarboxylate?
trans-diethyl (1S,2S)-cyclopropane-1,2-dicarboxylate has a molecular weight of 186.21 g/mol, XLogP of 0.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-diethyl (1S,2S)-cyclopropane-1,2-dicarboxylate is sourced from PubChem (CID 642981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).