(4R)-2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-4-methyl-4-prop-2-enylcyclohex-2-en-1-one

C17H25NO3 — CID 46237523

IUPAC(4R)-2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-4-methyl-4-prop-2-enylcyclohex-2-en-1-one
SMILESC=CC[C@]1(C)C=C(C(=O)N2CCC[C@H]2COC)C(=O)CC1
InChIInChI=1S/C17H25NO3/c1-4-8-17(2)9-7-15(19)14(11-17)16(20)18-10-5-6-13(18)12-21-3/h4,11,13H,1,5-10,12H2,2-3H3/t13-,17-/m0/s1
InChIKeyKFMISBTVMIZUSN-GUYCJALGSA-N
MW291.39 g/mol
LogP2.50
Rot. Bonds5

About (4R)-2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-4-methyl-4-prop-2-enylcyclohex-2-en-1-one

(4R)-2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-4-methyl-4-prop-2-enylcyclohex-2-en-1-one (PubChem CID 46237523) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is (4R)-2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-4-methyl-4-prop-2-enylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(4R)-2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-4-methyl-4-prop-2-enylcyclohex-2-en-1-one
PubChem CID46237523
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name(4R)-2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-4-methyl-4-prop-2-enylcyclohex-2-en-1-one
SMILESC=CC[C@]1(C)C=C(C(=O)N2CCC[C@H]2COC)C(=O)CC1
InChIInChI=1S/C17H25NO3/c1-4-8-17(2)9-7-15(19)14(11-17)16(20)18-10-5-6-13(18)12-21-3/h4,11,13H,1,5-10,12H2,2-3H3/t13-,17-/m0/s1
InChIKeyKFMISBTVMIZUSN-GUYCJALGSA-N
XLogP2.50
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-4-methyl-4-prop-2-enylcyclohex-2-en-1-one?
The IUPAC name of (4R)-2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-4-methyl-4-prop-2-enylcyclohex-2-en-1-one (CID 46237523) is (4R)-2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-4-methyl-4-prop-2-enylcyclohex-2-en-1-one.
What is the SMILES notation for (4R)-2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-4-methyl-4-prop-2-enylcyclohex-2-en-1-one?
The canonical SMILES for (4R)-2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-4-methyl-4-prop-2-enylcyclohex-2-en-1-one is C=CC[C@]1(C)C=C(C(=O)N2CCC[C@H]2COC)C(=O)CC1.
What is the InChIKey of (4R)-2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-4-methyl-4-prop-2-enylcyclohex-2-en-1-one?
The InChIKey is KFMISBTVMIZUSN-GUYCJALGSA-N. The full InChI is InChI=1S/C17H25NO3/c1-4-8-17(2)9-7-15(19)14(11-17)16(20)18-10-5-6-13(18)12-21-3/h4,11,13H,1,5-10,12H2,2-3H3/t13-,17-/m0/s1.
What are the key properties of (4R)-2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-4-methyl-4-prop-2-enylcyclohex-2-en-1-one?
(4R)-2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-4-methyl-4-prop-2-enylcyclohex-2-en-1-one has a molecular weight of 291.39 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-4-methyl-4-prop-2-enylcyclohex-2-en-1-one is sourced from PubChem (CID 46237523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).