(4S,5R)-4-methyl-5-(3-methylbut-2-enyl)pyrrolidin-2-one

C10H17NO — CID 134969458

IUPAC(4S,5R)-4-methyl-5-(3-methylbut-2-enyl)pyrrolidin-2-one
SMILESCC(C)=CC[C@H]1NC(=O)C[C@@H]1C
InChIInChI=1S/C10H17NO/c1-7(2)4-5-9-8(3)6-10(12)11-9/h4,8-9H,5-6H2,1-3H3,(H,11,12)/t8-,9+/m0/s1
InChIKeyWXGAOWJHMPYUSK-DTWKUNHWSA-N
MW167.25 g/mol
LogP1.87
Rot. Bonds2

About (4S,5R)-4-methyl-5-(3-methylbut-2-enyl)pyrrolidin-2-one

(4S,5R)-4-methyl-5-(3-methylbut-2-enyl)pyrrolidin-2-one (PubChem CID 134969458) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is (4S,5R)-4-methyl-5-(3-methylbut-2-enyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-4-methyl-5-(3-methylbut-2-enyl)pyrrolidin-2-one
PubChem CID134969458
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name(4S,5R)-4-methyl-5-(3-methylbut-2-enyl)pyrrolidin-2-one
SMILESCC(C)=CC[C@H]1NC(=O)C[C@@H]1C
InChIInChI=1S/C10H17NO/c1-7(2)4-5-9-8(3)6-10(12)11-9/h4,8-9H,5-6H2,1-3H3,(H,11,12)/t8-,9+/m0/s1
InChIKeyWXGAOWJHMPYUSK-DTWKUNHWSA-N
XLogP1.87
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-methyl-5-(3-methylbut-2-enyl)pyrrolidin-2-one?
The IUPAC name of (4S,5R)-4-methyl-5-(3-methylbut-2-enyl)pyrrolidin-2-one (CID 134969458) is (4S,5R)-4-methyl-5-(3-methylbut-2-enyl)pyrrolidin-2-one.
What is the SMILES notation for (4S,5R)-4-methyl-5-(3-methylbut-2-enyl)pyrrolidin-2-one?
The canonical SMILES for (4S,5R)-4-methyl-5-(3-methylbut-2-enyl)pyrrolidin-2-one is CC(C)=CC[C@H]1NC(=O)C[C@@H]1C.
What is the InChIKey of (4S,5R)-4-methyl-5-(3-methylbut-2-enyl)pyrrolidin-2-one?
The InChIKey is WXGAOWJHMPYUSK-DTWKUNHWSA-N. The full InChI is InChI=1S/C10H17NO/c1-7(2)4-5-9-8(3)6-10(12)11-9/h4,8-9H,5-6H2,1-3H3,(H,11,12)/t8-,9+/m0/s1.
What are the key properties of (4S,5R)-4-methyl-5-(3-methylbut-2-enyl)pyrrolidin-2-one?
(4S,5R)-4-methyl-5-(3-methylbut-2-enyl)pyrrolidin-2-one has a molecular weight of 167.25 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-methyl-5-(3-methylbut-2-enyl)pyrrolidin-2-one is sourced from PubChem (CID 134969458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).