(3S)-3-(3-hydroxypropyl)-5,5-bis(trideuteriomethyl)pyrrolidin-2-one

C9H17NO2 — CID 139389687

IUPAC(3S)-3-(3-hydroxypropyl)-5,5-bis(trideuteriomethyl)pyrrolidin-2-one
SMILES[2H]C([2H])([2H])C1(C([2H])([2H])[2H])C[C@H](CCCO)C(=O)N1
InChIInChI=1S/C9H17NO2/c1-9(2)6-7(4-3-5-11)8(12)10-9/h7,11H,3-6H2,1-2H3,(H,10,12)/t7-/m0/s1/i1D3,2D3
InChIKeyZXXMWYSGWPMYCL-HRHRGYCUSA-N
MW177.28 g/mol
LogP0.67
Rot. Bonds5

About (3S)-3-(3-hydroxypropyl)-5,5-bis(trideuteriomethyl)pyrrolidin-2-one

(3S)-3-(3-hydroxypropyl)-5,5-bis(trideuteriomethyl)pyrrolidin-2-one (PubChem CID 139389687) has the molecular formula C9H17NO2 and a molecular weight of 177.28 g/mol. Its IUPAC name is (3S)-3-(3-hydroxypropyl)-5,5-bis(trideuteriomethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-(3-hydroxypropyl)-5,5-bis(trideuteriomethyl)pyrrolidin-2-one
PubChem CID139389687
Molecular FormulaC9H17NO2
Molecular Weight177.28 g/mol
Exact Mass177.16
IUPAC Name(3S)-3-(3-hydroxypropyl)-5,5-bis(trideuteriomethyl)pyrrolidin-2-one
SMILES[2H]C([2H])([2H])C1(C([2H])([2H])[2H])C[C@H](CCCO)C(=O)N1
InChIInChI=1S/C9H17NO2/c1-9(2)6-7(4-3-5-11)8(12)10-9/h7,11H,3-6H2,1-2H3,(H,10,12)/t7-/m0/s1/i1D3,2D3
InChIKeyZXXMWYSGWPMYCL-HRHRGYCUSA-N
XLogP0.67
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.28
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-hydroxypropyl)-5,5-bis(trideuteriomethyl)pyrrolidin-2-one?
The IUPAC name of (3S)-3-(3-hydroxypropyl)-5,5-bis(trideuteriomethyl)pyrrolidin-2-one (CID 139389687) is (3S)-3-(3-hydroxypropyl)-5,5-bis(trideuteriomethyl)pyrrolidin-2-one.
What is the SMILES notation for (3S)-3-(3-hydroxypropyl)-5,5-bis(trideuteriomethyl)pyrrolidin-2-one?
The canonical SMILES for (3S)-3-(3-hydroxypropyl)-5,5-bis(trideuteriomethyl)pyrrolidin-2-one is [2H]C([2H])([2H])C1(C([2H])([2H])[2H])C[C@H](CCCO)C(=O)N1.
What is the InChIKey of (3S)-3-(3-hydroxypropyl)-5,5-bis(trideuteriomethyl)pyrrolidin-2-one?
The InChIKey is ZXXMWYSGWPMYCL-HRHRGYCUSA-N. The full InChI is InChI=1S/C9H17NO2/c1-9(2)6-7(4-3-5-11)8(12)10-9/h7,11H,3-6H2,1-2H3,(H,10,12)/t7-/m0/s1/i1D3,2D3.
What are the key properties of (3S)-3-(3-hydroxypropyl)-5,5-bis(trideuteriomethyl)pyrrolidin-2-one?
(3S)-3-(3-hydroxypropyl)-5,5-bis(trideuteriomethyl)pyrrolidin-2-one has a molecular weight of 177.28 g/mol, XLogP of 0.67, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-hydroxypropyl)-5,5-bis(trideuteriomethyl)pyrrolidin-2-one is sourced from PubChem (CID 139389687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).