(4R)-2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-4-methyl-4-[(E)-4-oxopent-2-enyl]cyclohex-2-en-1-one

C19H27NO4 — CID 46237524

IUPAC(4R)-2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-4-methyl-4-[(E)-4-oxopent-2-enyl]cyclohex-2-en-1-one
SMILESCOC[C@@H]1CCCN1C(=O)C1=C[C@@](C)(C/C=C/C(C)=O)CCC1=O
InChIInChI=1S/C19H27NO4/c1-14(21)6-4-9-19(2)10-8-17(22)16(12-19)18(23)20-11-5-7-15(20)13-24-3/h4,6,12,15H,5,7-11,13H2,1-3H3/b6-4+/t15-,19-/m0/s1
InChIKeyFSDRCUPNSXJCLM-ZIPBJVRUSA-N
MW333.43 g/mol
LogP2.45
Rot. Bonds6

About (4R)-2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-4-methyl-4-[(E)-4-oxopent-2-enyl]cyclohex-2-en-1-one

(4R)-2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-4-methyl-4-[(E)-4-oxopent-2-enyl]cyclohex-2-en-1-one (PubChem CID 46237524) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is (4R)-2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-4-methyl-4-[(E)-4-oxopent-2-enyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name(4R)-2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-4-methyl-4-[(E)-4-oxopent-2-enyl]cyclohex-2-en-1-one
PubChem CID46237524
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Name(4R)-2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-4-methyl-4-[(E)-4-oxopent-2-enyl]cyclohex-2-en-1-one
SMILESCOC[C@@H]1CCCN1C(=O)C1=C[C@@](C)(C/C=C/C(C)=O)CCC1=O
InChIInChI=1S/C19H27NO4/c1-14(21)6-4-9-19(2)10-8-17(22)16(12-19)18(23)20-11-5-7-15(20)13-24-3/h4,6,12,15H,5,7-11,13H2,1-3H3/b6-4+/t15-,19-/m0/s1
InChIKeyFSDRCUPNSXJCLM-ZIPBJVRUSA-N
XLogP2.45
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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-[(E)-4-oxopent-2-enyl]cyclohex-2-en-1-one?
The IUPAC name of (4R)-2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-4-methyl-4-[(E)-4-oxopent-2-enyl]cyclohex-2-en-1-one (CID 46237524) is (4R)-2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-4-methyl-4-[(E)-4-oxopent-2-enyl]cyclohex-2-en-1-one.
What is the SMILES notation for (4R)-2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-4-methyl-4-[(E)-4-oxopent-2-enyl]cyclohex-2-en-1-one?
The canonical SMILES for (4R)-2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-4-methyl-4-[(E)-4-oxopent-2-enyl]cyclohex-2-en-1-one is COC[C@@H]1CCCN1C(=O)C1=C[C@@](C)(C/C=C/C(C)=O)CCC1=O.
What is the InChIKey of (4R)-2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-4-methyl-4-[(E)-4-oxopent-2-enyl]cyclohex-2-en-1-one?
The InChIKey is FSDRCUPNSXJCLM-ZIPBJVRUSA-N. The full InChI is InChI=1S/C19H27NO4/c1-14(21)6-4-9-19(2)10-8-17(22)16(12-19)18(23)20-11-5-7-15(20)13-24-3/h4,6,12,15H,5,7-11,13H2,1-3H3/b6-4+/t15-,19-/m0/s1.
What are the key properties of (4R)-2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-4-methyl-4-[(E)-4-oxopent-2-enyl]cyclohex-2-en-1-one?
(4R)-2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-4-methyl-4-[(E)-4-oxopent-2-enyl]cyclohex-2-en-1-one has a molecular weight of 333.43 g/mol, XLogP of 2.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-4-methyl-4-[(E)-4-oxopent-2-enyl]cyclohex-2-en-1-one is sourced from PubChem (CID 46237524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).