cis-dimethyl (1R,3S)-cyclopentane-1,3-dicarboxylate

C9H14O4 — CID 642990

IUPACcis-dimethyl (1R,3S)-cyclopentane-1,3-dicarboxylate
SMILESCOC(=O)[C@@H]1CC[C@H](C(=O)OC)C1
InChIInChI=1S/C9H14O4/c1-12-8(10)6-3-4-7(5-6)9(11)13-2/h6-7H,3-5H2,1-2H3/t6-,7+
InChIKeySQFQEQDRLAZVJQ-KNVOCYPGSA-N
MW186.21 g/mol
LogP0.75
Rot. Bonds2

About cis-dimethyl (1R,3S)-cyclopentane-1,3-dicarboxylate

cis-dimethyl (1R,3S)-cyclopentane-1,3-dicarboxylate (PubChem CID 642990) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is cis-dimethyl (1R,3S)-cyclopentane-1,3-dicarboxylate.

Molecular Properties

Compound Namecis-dimethyl (1R,3S)-cyclopentane-1,3-dicarboxylate
PubChem CID642990
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Namecis-dimethyl (1R,3S)-cyclopentane-1,3-dicarboxylate
SMILESCOC(=O)[C@@H]1CC[C@H](C(=O)OC)C1
InChIInChI=1S/C9H14O4/c1-12-8(10)6-3-4-7(5-6)9(11)13-2/h6-7H,3-5H2,1-2H3/t6-,7+
InChIKeySQFQEQDRLAZVJQ-KNVOCYPGSA-N
XLogP0.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
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

cis-(1S,3R)-3-methoxycarbonylcyclopentane-1-carboxylic acid
CID 10888375
trans-dimethyl (1R,3R)-cyclohexane-1,3-dicarboxylate
CID 83819230
trimethyl (1R,2R,4R)-cyclohexane-1,2,4-tricarboxylate
CID 12616208
methyl (1R)-3-hydroxycyclopentane-1-carboxylate
CID 90130718
cis-methyl (1S,3R)-3-hydroxycyclopentane-1-carboxylate
CID 58928079
cis-methyl (1S,3R)-3-(methylamino)cyclopentane-1-carboxylate
CID 90378778
trans-methyl (1S,3S)-3-fluorocyclopentane-1-carboxylate
CID 129418708
cis-methyl (1R,3S)-3-ethylcyclopentane-1-carboxylate
CID 129368474
4-methoxycarbonylcyclohexane-1,2-dicarboxylic acid
CID 23443945
dimethyl cycloheptane-1,4-dicarboxylate
CID 139878536
cis-methyl (1R,3S)-3-(dimethylamino)cyclopentane-1-carboxylate
CID 99996118
dimethyl 2-chlorocyclohexane-1,4-dicarboxylate
CID 66809701

Frequently Asked Questions

What is the IUPAC name of cis-dimethyl (1R,3S)-cyclopentane-1,3-dicarboxylate?
The IUPAC name of cis-dimethyl (1R,3S)-cyclopentane-1,3-dicarboxylate (CID 642990) is cis-dimethyl (1R,3S)-cyclopentane-1,3-dicarboxylate.
What is the SMILES notation for cis-dimethyl (1R,3S)-cyclopentane-1,3-dicarboxylate?
The canonical SMILES for cis-dimethyl (1R,3S)-cyclopentane-1,3-dicarboxylate is COC(=O)[C@@H]1CC[C@H](C(=O)OC)C1.
What is the InChIKey of cis-dimethyl (1R,3S)-cyclopentane-1,3-dicarboxylate?
The InChIKey is SQFQEQDRLAZVJQ-KNVOCYPGSA-N. The full InChI is InChI=1S/C9H14O4/c1-12-8(10)6-3-4-7(5-6)9(11)13-2/h6-7H,3-5H2,1-2H3/t6-,7+.
What are the key properties of cis-dimethyl (1R,3S)-cyclopentane-1,3-dicarboxylate?
cis-dimethyl (1R,3S)-cyclopentane-1,3-dicarboxylate has a molecular weight of 186.21 g/mol, XLogP of 0.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-dimethyl (1R,3S)-cyclopentane-1,3-dicarboxylate is sourced from PubChem (CID 642990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).