dideuterio (3S)-2,2,3-trideuterio-3-deuteriooxybutanedioate;(3S)-2,2,3,4,4,5,5-heptadeuteriopyrrolidin-3-ol;hydrochloride

C8H16ClNO6 — CID 158316677

IUPACdideuterio (3S)-2,2,3-trideuterio-3-deuteriooxybutanedioate;(3S)-2,2,3,4,4,5,5-heptadeuteriopyrrolidin-3-ol;hydrochloride
SMILESCl.[2H]C1([2H])NC([2H])([2H])[C@@]([2H])(O)C1([2H])[2H].[2H]OC(=O)C([2H])([2H])[C@]([2H])(O[2H])C(=O)O[2H]
InChIInChI=1S/C4H9NO.C4H6O5.ClH/c6-4-1-2-5-3-4;5-2(4(8)9)1-3(6)7;/h4-6H,1-3H2;2,5H,1H2,(H,6,7)(H,8,9);1H/t4-;2-;/m00./s1/i1D2,2D2,3D2,4D;1D2,2D,5D;/hD2
InChIKeyUCMPGFXDWSEDKS-HPTDSIDTSA-N
MW270.75 g/mol
LogP-1.33
Rot. Bonds4

About dideuterio (3S)-2,2,3-trideuterio-3-deuteriooxybutanedioate;(3S)-2,2,3,4,4,5,5-heptadeuteriopyrrolidin-3-ol;hydrochloride

dideuterio (3S)-2,2,3-trideuterio-3-deuteriooxybutanedioate;(3S)-2,2,3,4,4,5,5-heptadeuteriopyrrolidin-3-ol;hydrochloride (PubChem CID 158316677) has the molecular formula C8H16ClNO6 and a molecular weight of 270.75 g/mol. Its IUPAC name is dideuterio (3S)-2,2,3-trideuterio-3-deuteriooxybutanedioate;(3S)-2,2,3,4,4,5,5-heptadeuteriopyrrolidin-3-ol;hydrochloride.

Molecular Properties

Compound Namedideuterio (3S)-2,2,3-trideuterio-3-deuteriooxybutanedioate;(3S)-2,2,3,4,4,5,5-heptadeuteriopyrrolidin-3-ol;hydrochloride
PubChem CID158316677
Molecular FormulaC8H16ClNO6
Molecular Weight270.75 g/mol
Exact Mass270.15
IUPAC Namedideuterio (3S)-2,2,3-trideuterio-3-deuteriooxybutanedioate;(3S)-2,2,3,4,4,5,5-heptadeuteriopyrrolidin-3-ol;hydrochloride
SMILESCl.[2H]C1([2H])NC([2H])([2H])[C@@]([2H])(O)C1([2H])[2H].[2H]OC(=O)C([2H])([2H])[C@]([2H])(O[2H])C(=O)O[2H]
InChIInChI=1S/C4H9NO.C4H6O5.ClH/c6-4-1-2-5-3-4;5-2(4(8)9)1-3(6)7;/h4-6H,1-3H2;2,5H,1H2,(H,6,7)(H,8,9);1H/t4-;2-;/m00./s1/i1D2,2D2,3D2,4D;1D2,2D,5D;/hD2
InChIKeyUCMPGFXDWSEDKS-HPTDSIDTSA-N
XLogP-1.33
TPSA127.09 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.75
LogP ≤ 5-1.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dideuterio (3S)-2,2,3-trideuterio-3-deuteriooxybutanedioate;(3S)-2,2,3,4,4,5,5-heptadeuteriopyrrolidin-3-ol;hydrochloride?
The IUPAC name of dideuterio (3S)-2,2,3-trideuterio-3-deuteriooxybutanedioate;(3S)-2,2,3,4,4,5,5-heptadeuteriopyrrolidin-3-ol;hydrochloride (CID 158316677) is dideuterio (3S)-2,2,3-trideuterio-3-deuteriooxybutanedioate;(3S)-2,2,3,4,4,5,5-heptadeuteriopyrrolidin-3-ol;hydrochloride.
What is the SMILES notation for dideuterio (3S)-2,2,3-trideuterio-3-deuteriooxybutanedioate;(3S)-2,2,3,4,4,5,5-heptadeuteriopyrrolidin-3-ol;hydrochloride?
The canonical SMILES for dideuterio (3S)-2,2,3-trideuterio-3-deuteriooxybutanedioate;(3S)-2,2,3,4,4,5,5-heptadeuteriopyrrolidin-3-ol;hydrochloride is Cl.[2H]C1([2H])NC([2H])([2H])[C@@]([2H])(O)C1([2H])[2H].[2H]OC(=O)C([2H])([2H])[C@]([2H])(O[2H])C(=O)O[2H].
What is the InChIKey of dideuterio (3S)-2,2,3-trideuterio-3-deuteriooxybutanedioate;(3S)-2,2,3,4,4,5,5-heptadeuteriopyrrolidin-3-ol;hydrochloride?
The InChIKey is UCMPGFXDWSEDKS-HPTDSIDTSA-N. The full InChI is InChI=1S/C4H9NO.C4H6O5.ClH/c6-4-1-2-5-3-4;5-2(4(8)9)1-3(6)7;/h4-6H,1-3H2;2,5H,1H2,(H,6,7)(H,8,9);1H/t4-;2-;/m00./s1/i1D2,2D2,3D2,4D;1D2,2D,5D;/hD2.
What are the key properties of dideuterio (3S)-2,2,3-trideuterio-3-deuteriooxybutanedioate;(3S)-2,2,3,4,4,5,5-heptadeuteriopyrrolidin-3-ol;hydrochloride?
dideuterio (3S)-2,2,3-trideuterio-3-deuteriooxybutanedioate;(3S)-2,2,3,4,4,5,5-heptadeuteriopyrrolidin-3-ol;hydrochloride has a molecular weight of 270.75 g/mol, XLogP of -1.33, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dideuterio (3S)-2,2,3-trideuterio-3-deuteriooxybutanedioate;(3S)-2,2,3,4,4,5,5-heptadeuteriopyrrolidin-3-ol;hydrochloride is sourced from PubChem (CID 158316677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).