(5S)-1-pent-4-enyl-5-prop-1-ynylpyrrolidin-2-one

C12H17NO — CID 10750240

IUPAC(5S)-1-pent-4-enyl-5-prop-1-ynylpyrrolidin-2-one
SMILESC=CCCCN1C(=O)CC[C@H]1C#CC
InChIInChI=1S/C12H17NO/c1-3-5-6-10-13-11(7-4-2)8-9-12(13)14/h3,11H,1,5-6,8-10H2,2H3/t11-/m1/s1
InChIKeySVOKXHMGIMYYJX-LLVKDONJSA-N
MW191.27 g/mol
LogP1.97
Rot. Bonds4

About (5S)-1-pent-4-enyl-5-prop-1-ynylpyrrolidin-2-one

(5S)-1-pent-4-enyl-5-prop-1-ynylpyrrolidin-2-one (PubChem CID 10750240) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is (5S)-1-pent-4-enyl-5-prop-1-ynylpyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-1-pent-4-enyl-5-prop-1-ynylpyrrolidin-2-one
PubChem CID10750240
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name(5S)-1-pent-4-enyl-5-prop-1-ynylpyrrolidin-2-one
SMILESC=CCCCN1C(=O)CC[C@H]1C#CC
InChIInChI=1S/C12H17NO/c1-3-5-6-10-13-11(7-4-2)8-9-12(13)14/h3,11H,1,5-6,8-10H2,2H3/t11-/m1/s1
InChIKeySVOKXHMGIMYYJX-LLVKDONJSA-N
XLogP1.97
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-1-pent-4-enyl-5-prop-1-ynylpyrrolidin-2-one?
The IUPAC name of (5S)-1-pent-4-enyl-5-prop-1-ynylpyrrolidin-2-one (CID 10750240) is (5S)-1-pent-4-enyl-5-prop-1-ynylpyrrolidin-2-one.
What is the SMILES notation for (5S)-1-pent-4-enyl-5-prop-1-ynylpyrrolidin-2-one?
The canonical SMILES for (5S)-1-pent-4-enyl-5-prop-1-ynylpyrrolidin-2-one is C=CCCCN1C(=O)CC[C@H]1C#CC.
What is the InChIKey of (5S)-1-pent-4-enyl-5-prop-1-ynylpyrrolidin-2-one?
The InChIKey is SVOKXHMGIMYYJX-LLVKDONJSA-N. The full InChI is InChI=1S/C12H17NO/c1-3-5-6-10-13-11(7-4-2)8-9-12(13)14/h3,11H,1,5-6,8-10H2,2H3/t11-/m1/s1.
What are the key properties of (5S)-1-pent-4-enyl-5-prop-1-ynylpyrrolidin-2-one?
(5S)-1-pent-4-enyl-5-prop-1-ynylpyrrolidin-2-one has a molecular weight of 191.27 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-pent-4-enyl-5-prop-1-ynylpyrrolidin-2-one is sourced from PubChem (CID 10750240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).