1-[(2S,4R)-1-methyl-4-(3-methyl-2-methylidenebutyl)pyrrolidin-2-yl]ethanone

C13H23NO — CID 174071459

IUPAC1-[(2S,4R)-1-methyl-4-(3-methyl-2-methylidenebutyl)pyrrolidin-2-yl]ethanone
SMILESC=C(C[C@@H]1C[C@@H](C(C)=O)N(C)C1)C(C)C
InChIInChI=1S/C13H23NO/c1-9(2)10(3)6-12-7-13(11(4)15)14(5)8-12/h9,12-13H,3,6-8H2,1-2,4-5H3/t12-,13+/m1/s1
InChIKeyMKHCGVJCXQLHQR-OLZOCXBDSA-N
MW209.33 g/mol
LogP2.50
Rot. Bonds4

About 1-[(2S,4R)-1-methyl-4-(3-methyl-2-methylidenebutyl)pyrrolidin-2-yl]ethanone

1-[(2S,4R)-1-methyl-4-(3-methyl-2-methylidenebutyl)pyrrolidin-2-yl]ethanone (PubChem CID 174071459) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is 1-[(2S,4R)-1-methyl-4-(3-methyl-2-methylidenebutyl)pyrrolidin-2-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,4R)-1-methyl-4-(3-methyl-2-methylidenebutyl)pyrrolidin-2-yl]ethanone
PubChem CID174071459
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC Name1-[(2S,4R)-1-methyl-4-(3-methyl-2-methylidenebutyl)pyrrolidin-2-yl]ethanone
SMILESC=C(C[C@@H]1C[C@@H](C(C)=O)N(C)C1)C(C)C
InChIInChI=1S/C13H23NO/c1-9(2)10(3)6-12-7-13(11(4)15)14(5)8-12/h9,12-13H,3,6-8H2,1-2,4-5H3/t12-,13+/m1/s1
InChIKeyMKHCGVJCXQLHQR-OLZOCXBDSA-N
XLogP2.50
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-[(2S,4R)-1-methyl-4-(3-methyl-2-methylidenebutyl)pyrrolidin-2-yl]ethanone?
The IUPAC name of 1-[(2S,4R)-1-methyl-4-(3-methyl-2-methylidenebutyl)pyrrolidin-2-yl]ethanone (CID 174071459) is 1-[(2S,4R)-1-methyl-4-(3-methyl-2-methylidenebutyl)pyrrolidin-2-yl]ethanone.
What is the SMILES notation for 1-[(2S,4R)-1-methyl-4-(3-methyl-2-methylidenebutyl)pyrrolidin-2-yl]ethanone?
The canonical SMILES for 1-[(2S,4R)-1-methyl-4-(3-methyl-2-methylidenebutyl)pyrrolidin-2-yl]ethanone is C=C(C[C@@H]1C[C@@H](C(C)=O)N(C)C1)C(C)C.
What is the InChIKey of 1-[(2S,4R)-1-methyl-4-(3-methyl-2-methylidenebutyl)pyrrolidin-2-yl]ethanone?
The InChIKey is MKHCGVJCXQLHQR-OLZOCXBDSA-N. The full InChI is InChI=1S/C13H23NO/c1-9(2)10(3)6-12-7-13(11(4)15)14(5)8-12/h9,12-13H,3,6-8H2,1-2,4-5H3/t12-,13+/m1/s1.
What are the key properties of 1-[(2S,4R)-1-methyl-4-(3-methyl-2-methylidenebutyl)pyrrolidin-2-yl]ethanone?
1-[(2S,4R)-1-methyl-4-(3-methyl-2-methylidenebutyl)pyrrolidin-2-yl]ethanone has a molecular weight of 209.33 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-1-methyl-4-(3-methyl-2-methylidenebutyl)pyrrolidin-2-yl]ethanone is sourced from PubChem (CID 174071459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).