(3S)-1-[4-(dimethylamino)but-2-ynyl]-3-hydroxypyrrolidin-2-one

C10H16N2O2 — CID 15086777

IUPAC(3S)-1-[4-(dimethylamino)but-2-ynyl]-3-hydroxypyrrolidin-2-one
SMILESCN(C)CC#CCN1CC[C@H](O)C1=O
InChIInChI=1S/C10H16N2O2/c1-11(2)6-3-4-7-12-8-5-9(13)10(12)14/h9,13H,5-8H2,1-2H3/t9-/m0/s1
InChIKeyBQOAXXVRUVWTKN-VIFPVBQESA-N
MW196.25 g/mol
LogP-0.86
Rot. Bonds2

About (3S)-1-[4-(dimethylamino)but-2-ynyl]-3-hydroxypyrrolidin-2-one

(3S)-1-[4-(dimethylamino)but-2-ynyl]-3-hydroxypyrrolidin-2-one (PubChem CID 15086777) has the molecular formula C10H16N2O2 and a molecular weight of 196.25 g/mol. Its IUPAC name is (3S)-1-[4-(dimethylamino)but-2-ynyl]-3-hydroxypyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-1-[4-(dimethylamino)but-2-ynyl]-3-hydroxypyrrolidin-2-one
PubChem CID15086777
Molecular FormulaC10H16N2O2
Molecular Weight196.25 g/mol
Exact Mass196.12
IUPAC Name(3S)-1-[4-(dimethylamino)but-2-ynyl]-3-hydroxypyrrolidin-2-one
SMILESCN(C)CC#CCN1CC[C@H](O)C1=O
InChIInChI=1S/C10H16N2O2/c1-11(2)6-3-4-7-12-8-5-9(13)10(12)14/h9,13H,5-8H2,1-2H3/t9-/m0/s1
InChIKeyBQOAXXVRUVWTKN-VIFPVBQESA-N
XLogP-0.86
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 5-0.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-(dimethylamino)but-2-ynyl]-3-hydroxypyrrolidin-2-one?
The IUPAC name of (3S)-1-[4-(dimethylamino)but-2-ynyl]-3-hydroxypyrrolidin-2-one (CID 15086777) is (3S)-1-[4-(dimethylamino)but-2-ynyl]-3-hydroxypyrrolidin-2-one.
What is the SMILES notation for (3S)-1-[4-(dimethylamino)but-2-ynyl]-3-hydroxypyrrolidin-2-one?
The canonical SMILES for (3S)-1-[4-(dimethylamino)but-2-ynyl]-3-hydroxypyrrolidin-2-one is CN(C)CC#CCN1CC[C@H](O)C1=O.
What is the InChIKey of (3S)-1-[4-(dimethylamino)but-2-ynyl]-3-hydroxypyrrolidin-2-one?
The InChIKey is BQOAXXVRUVWTKN-VIFPVBQESA-N. The full InChI is InChI=1S/C10H16N2O2/c1-11(2)6-3-4-7-12-8-5-9(13)10(12)14/h9,13H,5-8H2,1-2H3/t9-/m0/s1.
What are the key properties of (3S)-1-[4-(dimethylamino)but-2-ynyl]-3-hydroxypyrrolidin-2-one?
(3S)-1-[4-(dimethylamino)but-2-ynyl]-3-hydroxypyrrolidin-2-one has a molecular weight of 196.25 g/mol, XLogP of -0.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-(dimethylamino)but-2-ynyl]-3-hydroxypyrrolidin-2-one is sourced from PubChem (CID 15086777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).