1-[(2R,5R)-2-ethynyl-5-methylpyrrolidin-1-yl]propan-1-one

C10H15NO — CID 59683663

IUPAC1-[(2R,5R)-2-ethynyl-5-methylpyrrolidin-1-yl]propan-1-one
SMILESC#C[C@H]1CC[C@@H](C)N1C(=O)CC
InChIInChI=1S/C10H15NO/c1-4-9-7-6-8(3)11(9)10(12)5-2/h1,8-9H,5-7H2,2-3H3/t8-,9+/m1/s1
InChIKeyLOBMDSPKVURPAF-BDAKNGLRSA-N
MW165.24 g/mol
LogP1.41
Rot. Bonds1

About 1-[(2R,5R)-2-ethynyl-5-methylpyrrolidin-1-yl]propan-1-one

1-[(2R,5R)-2-ethynyl-5-methylpyrrolidin-1-yl]propan-1-one (PubChem CID 59683663) has the molecular formula C10H15NO and a molecular weight of 165.24 g/mol. Its IUPAC name is 1-[(2R,5R)-2-ethynyl-5-methylpyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(2R,5R)-2-ethynyl-5-methylpyrrolidin-1-yl]propan-1-one
PubChem CID59683663
Molecular FormulaC10H15NO
Molecular Weight165.24 g/mol
Exact Mass165.12
IUPAC Name1-[(2R,5R)-2-ethynyl-5-methylpyrrolidin-1-yl]propan-1-one
SMILESC#C[C@H]1CC[C@@H](C)N1C(=O)CC
InChIInChI=1S/C10H15NO/c1-4-9-7-6-8(3)11(9)10(12)5-2/h1,8-9H,5-7H2,2-3H3/t8-,9+/m1/s1
InChIKeyLOBMDSPKVURPAF-BDAKNGLRSA-N
XLogP1.41
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-[(2R,5R)-2-ethynyl-5-methylpyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-[(2R,5R)-2-ethynyl-5-methylpyrrolidin-1-yl]propan-1-one (CID 59683663) is 1-[(2R,5R)-2-ethynyl-5-methylpyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(2R,5R)-2-ethynyl-5-methylpyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-[(2R,5R)-2-ethynyl-5-methylpyrrolidin-1-yl]propan-1-one is C#C[C@H]1CC[C@@H](C)N1C(=O)CC.
What is the InChIKey of 1-[(2R,5R)-2-ethynyl-5-methylpyrrolidin-1-yl]propan-1-one?
The InChIKey is LOBMDSPKVURPAF-BDAKNGLRSA-N. The full InChI is InChI=1S/C10H15NO/c1-4-9-7-6-8(3)11(9)10(12)5-2/h1,8-9H,5-7H2,2-3H3/t8-,9+/m1/s1.
What are the key properties of 1-[(2R,5R)-2-ethynyl-5-methylpyrrolidin-1-yl]propan-1-one?
1-[(2R,5R)-2-ethynyl-5-methylpyrrolidin-1-yl]propan-1-one has a molecular weight of 165.24 g/mol, XLogP of 1.41, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5R)-2-ethynyl-5-methylpyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 59683663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).