methyl (3S,4R,5S)-4-(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)-5-methyl-2-oxopyrrolidine-3-carboxylate

C15H21NO4 — CID 154964227

IUPACmethyl (3S,4R,5S)-4-(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)-5-methyl-2-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)N[C@@H](C)[C@H]1C1(C)C=CC(OC)=CC1
InChIInChI=1S/C15H21NO4/c1-9-12(11(13(17)16-9)14(18)20-4)15(2)7-5-10(19-3)6-8-15/h5-7,9,11-12H,8H2,1-4H3,(H,16,17)/t9-,11-,12+,15?/m0/s1
InChIKeyJQCCISHQFDNQHN-KSAAVIKPSA-N
MW279.34 g/mol
LogP1.41
Rot. Bonds3

About methyl (3S,4R,5S)-4-(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)-5-methyl-2-oxopyrrolidine-3-carboxylate

methyl (3S,4R,5S)-4-(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)-5-methyl-2-oxopyrrolidine-3-carboxylate (PubChem CID 154964227) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is methyl (3S,4R,5S)-4-(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)-5-methyl-2-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4R,5S)-4-(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)-5-methyl-2-oxopyrrolidine-3-carboxylate
PubChem CID154964227
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Namemethyl (3S,4R,5S)-4-(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)-5-methyl-2-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)N[C@@H](C)[C@H]1C1(C)C=CC(OC)=CC1
InChIInChI=1S/C15H21NO4/c1-9-12(11(13(17)16-9)14(18)20-4)15(2)7-5-10(19-3)6-8-15/h5-7,9,11-12H,8H2,1-4H3,(H,16,17)/t9-,11-,12+,15?/m0/s1
InChIKeyJQCCISHQFDNQHN-KSAAVIKPSA-N
XLogP1.41
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R,5S)-4-(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)-5-methyl-2-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S,4R,5S)-4-(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)-5-methyl-2-oxopyrrolidine-3-carboxylate (CID 154964227) is methyl (3S,4R,5S)-4-(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)-5-methyl-2-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S,4R,5S)-4-(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)-5-methyl-2-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S,4R,5S)-4-(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)-5-methyl-2-oxopyrrolidine-3-carboxylate is COC(=O)[C@@H]1C(=O)N[C@@H](C)[C@H]1C1(C)C=CC(OC)=CC1.
What is the InChIKey of methyl (3S,4R,5S)-4-(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)-5-methyl-2-oxopyrrolidine-3-carboxylate?
The InChIKey is JQCCISHQFDNQHN-KSAAVIKPSA-N. The full InChI is InChI=1S/C15H21NO4/c1-9-12(11(13(17)16-9)14(18)20-4)15(2)7-5-10(19-3)6-8-15/h5-7,9,11-12H,8H2,1-4H3,(H,16,17)/t9-,11-,12+,15?/m0/s1.
What are the key properties of methyl (3S,4R,5S)-4-(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)-5-methyl-2-oxopyrrolidine-3-carboxylate?
methyl (3S,4R,5S)-4-(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)-5-methyl-2-oxopyrrolidine-3-carboxylate has a molecular weight of 279.34 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R,5S)-4-(4-methoxy-1-methylcyclohexa-2,4-dien-1-yl)-5-methyl-2-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 154964227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).