(2R)-2-ethyl-2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-4-methylcyclohex-3-en-1-one

C16H25NO3 — CID 15851458

IUPAC(2R)-2-ethyl-2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-4-methylcyclohex-3-en-1-one
SMILESCC[C@@]1(C(=O)N2CCC[C@H]2COC)C=C(C)CCC1=O
InChIInChI=1S/C16H25NO3/c1-4-16(10-12(2)7-8-14(16)18)15(19)17-9-5-6-13(17)11-20-3/h10,13H,4-9,11H2,1-3H3/t13-,16+/m0/s1
InChIKeyKDCZBSIJUZEIBT-XJKSGUPXSA-N
MW279.38 g/mol
LogP2.33
Rot. Bonds4

About (2R)-2-ethyl-2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-4-methylcyclohex-3-en-1-one

(2R)-2-ethyl-2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-4-methylcyclohex-3-en-1-one (PubChem CID 15851458) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is (2R)-2-ethyl-2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-4-methylcyclohex-3-en-1-one.

Molecular Properties

Compound Name(2R)-2-ethyl-2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-4-methylcyclohex-3-en-1-one
PubChem CID15851458
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name(2R)-2-ethyl-2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-4-methylcyclohex-3-en-1-one
SMILESCC[C@@]1(C(=O)N2CCC[C@H]2COC)C=C(C)CCC1=O
InChIInChI=1S/C16H25NO3/c1-4-16(10-12(2)7-8-14(16)18)15(19)17-9-5-6-13(17)11-20-3/h10,13H,4-9,11H2,1-3H3/t13-,16+/m0/s1
InChIKeyKDCZBSIJUZEIBT-XJKSGUPXSA-N
XLogP2.33
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-ethyl-2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-4-methylcyclohex-3-en-1-one?
The IUPAC name of (2R)-2-ethyl-2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-4-methylcyclohex-3-en-1-one (CID 15851458) is (2R)-2-ethyl-2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-4-methylcyclohex-3-en-1-one.
What is the SMILES notation for (2R)-2-ethyl-2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-4-methylcyclohex-3-en-1-one?
The canonical SMILES for (2R)-2-ethyl-2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-4-methylcyclohex-3-en-1-one is CC[C@@]1(C(=O)N2CCC[C@H]2COC)C=C(C)CCC1=O.
What is the InChIKey of (2R)-2-ethyl-2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-4-methylcyclohex-3-en-1-one?
The InChIKey is KDCZBSIJUZEIBT-XJKSGUPXSA-N. The full InChI is InChI=1S/C16H25NO3/c1-4-16(10-12(2)7-8-14(16)18)15(19)17-9-5-6-13(17)11-20-3/h10,13H,4-9,11H2,1-3H3/t13-,16+/m0/s1.
What are the key properties of (2R)-2-ethyl-2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-4-methylcyclohex-3-en-1-one?
(2R)-2-ethyl-2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-4-methylcyclohex-3-en-1-one has a molecular weight of 279.38 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-ethyl-2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-4-methylcyclohex-3-en-1-one is sourced from PubChem (CID 15851458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).