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

C11H18N2O2 — CID 15086798

IUPAC(3S)-1-[4-(dimethylamino)but-2-ynyl]-3-methoxypyrrolidin-2-one
SMILESCO[C@H]1CCN(CC#CCN(C)C)C1=O
InChIInChI=1S/C11H18N2O2/c1-12(2)7-4-5-8-13-9-6-10(15-3)11(13)14/h10H,6-9H2,1-3H3/t10-/m0/s1
InChIKeyKQVDHDVCXJEHNE-JTQLQIEISA-N
MW210.28 g/mol
LogP-0.20
Rot. Bonds3

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

(3S)-1-[4-(dimethylamino)but-2-ynyl]-3-methoxypyrrolidin-2-one (PubChem CID 15086798) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is (3S)-1-[4-(dimethylamino)but-2-ynyl]-3-methoxypyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-1-[4-(dimethylamino)but-2-ynyl]-3-methoxypyrrolidin-2-one
PubChem CID15086798
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Name(3S)-1-[4-(dimethylamino)but-2-ynyl]-3-methoxypyrrolidin-2-one
SMILESCO[C@H]1CCN(CC#CCN(C)C)C1=O
InChIInChI=1S/C11H18N2O2/c1-12(2)7-4-5-8-13-9-6-10(15-3)11(13)14/h10H,6-9H2,1-3H3/t10-/m0/s1
InChIKeyKQVDHDVCXJEHNE-JTQLQIEISA-N
XLogP-0.20
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 5-0.20
H-Bond Donors ≤ 50
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-methoxypyrrolidin-2-one?
The IUPAC name of (3S)-1-[4-(dimethylamino)but-2-ynyl]-3-methoxypyrrolidin-2-one (CID 15086798) is (3S)-1-[4-(dimethylamino)but-2-ynyl]-3-methoxypyrrolidin-2-one.
What is the SMILES notation for (3S)-1-[4-(dimethylamino)but-2-ynyl]-3-methoxypyrrolidin-2-one?
The canonical SMILES for (3S)-1-[4-(dimethylamino)but-2-ynyl]-3-methoxypyrrolidin-2-one is CO[C@H]1CCN(CC#CCN(C)C)C1=O.
What is the InChIKey of (3S)-1-[4-(dimethylamino)but-2-ynyl]-3-methoxypyrrolidin-2-one?
The InChIKey is KQVDHDVCXJEHNE-JTQLQIEISA-N. The full InChI is InChI=1S/C11H18N2O2/c1-12(2)7-4-5-8-13-9-6-10(15-3)11(13)14/h10H,6-9H2,1-3H3/t10-/m0/s1.
What are the key properties of (3S)-1-[4-(dimethylamino)but-2-ynyl]-3-methoxypyrrolidin-2-one?
(3S)-1-[4-(dimethylamino)but-2-ynyl]-3-methoxypyrrolidin-2-one has a molecular weight of 210.28 g/mol, XLogP of -0.20, 3 rotatable bonds, 0 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-methoxypyrrolidin-2-one is sourced from PubChem (CID 15086798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).