dimethyl (4R)-3-methylidene-4-[(2R)-1,1,1-trideuterio-2-methoxypropan-2-yl]cyclopentane-1,1-dicarboxylate

C14H22O5 — CID 139252621

IUPACdimethyl (4R)-3-methylidene-4-[(2R)-1,1,1-trideuterio-2-methoxypropan-2-yl]cyclopentane-1,1-dicarboxylate
SMILES[2H]C([2H])([2H])[C@@](C)(OC)[C@@H]1CC(C(=O)OC)(C(=O)OC)CC1=C
InChIInChI=1S/C14H22O5/c1-9-7-14(11(15)17-4,12(16)18-5)8-10(9)13(2,3)19-6/h10H,1,7-8H2,2-6H3/t10-/m1/s1/i2D3/t10-,13+
InChIKeyJWNQBRXEALGAFU-VSYBQIOESA-N
MW273.34 g/mol
LogP1.71
Rot. Bonds5

About dimethyl (4R)-3-methylidene-4-[(2R)-1,1,1-trideuterio-2-methoxypropan-2-yl]cyclopentane-1,1-dicarboxylate

dimethyl (4R)-3-methylidene-4-[(2R)-1,1,1-trideuterio-2-methoxypropan-2-yl]cyclopentane-1,1-dicarboxylate (PubChem CID 139252621) has the molecular formula C14H22O5 and a molecular weight of 273.34 g/mol. Its IUPAC name is dimethyl (4R)-3-methylidene-4-[(2R)-1,1,1-trideuterio-2-methoxypropan-2-yl]cyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl (4R)-3-methylidene-4-[(2R)-1,1,1-trideuterio-2-methoxypropan-2-yl]cyclopentane-1,1-dicarboxylate
PubChem CID139252621
Molecular FormulaC14H22O5
Molecular Weight273.34 g/mol
Exact Mass273.17
IUPAC Namedimethyl (4R)-3-methylidene-4-[(2R)-1,1,1-trideuterio-2-methoxypropan-2-yl]cyclopentane-1,1-dicarboxylate
SMILES[2H]C([2H])([2H])[C@@](C)(OC)[C@@H]1CC(C(=O)OC)(C(=O)OC)CC1=C
InChIInChI=1S/C14H22O5/c1-9-7-14(11(15)17-4,12(16)18-5)8-10(9)13(2,3)19-6/h10H,1,7-8H2,2-6H3/t10-/m1/s1/i2D3/t10-,13+
InChIKeyJWNQBRXEALGAFU-VSYBQIOESA-N
XLogP1.71
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl (4R)-3-methylidene-4-[(2R)-1,1,1-trideuterio-2-methoxypropan-2-yl]cyclopentane-1,1-dicarboxylate?
The IUPAC name of dimethyl (4R)-3-methylidene-4-[(2R)-1,1,1-trideuterio-2-methoxypropan-2-yl]cyclopentane-1,1-dicarboxylate (CID 139252621) is dimethyl (4R)-3-methylidene-4-[(2R)-1,1,1-trideuterio-2-methoxypropan-2-yl]cyclopentane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl (4R)-3-methylidene-4-[(2R)-1,1,1-trideuterio-2-methoxypropan-2-yl]cyclopentane-1,1-dicarboxylate?
The canonical SMILES for dimethyl (4R)-3-methylidene-4-[(2R)-1,1,1-trideuterio-2-methoxypropan-2-yl]cyclopentane-1,1-dicarboxylate is [2H]C([2H])([2H])[C@@](C)(OC)[C@@H]1CC(C(=O)OC)(C(=O)OC)CC1=C.
What is the InChIKey of dimethyl (4R)-3-methylidene-4-[(2R)-1,1,1-trideuterio-2-methoxypropan-2-yl]cyclopentane-1,1-dicarboxylate?
The InChIKey is JWNQBRXEALGAFU-VSYBQIOESA-N. The full InChI is InChI=1S/C14H22O5/c1-9-7-14(11(15)17-4,12(16)18-5)8-10(9)13(2,3)19-6/h10H,1,7-8H2,2-6H3/t10-/m1/s1/i2D3/t10-,13+.
What are the key properties of dimethyl (4R)-3-methylidene-4-[(2R)-1,1,1-trideuterio-2-methoxypropan-2-yl]cyclopentane-1,1-dicarboxylate?
dimethyl (4R)-3-methylidene-4-[(2R)-1,1,1-trideuterio-2-methoxypropan-2-yl]cyclopentane-1,1-dicarboxylate has a molecular weight of 273.34 g/mol, XLogP of 1.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (4R)-3-methylidene-4-[(2R)-1,1,1-trideuterio-2-methoxypropan-2-yl]cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 139252621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).