methyl (1S,4R)-1,4-dimethyl-3-[[(1S)-1-phenylethyl]carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate

C19H21NO4 — CID 102075383

IUPACmethyl (1S,4R)-1,4-dimethyl-3-[[(1S)-1-phenylethyl]carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
SMILESCOC(=O)C1=C(C(=O)N[C@@H](C)c2ccccc2)[C@@]2(C)C=C[C@]1(C)O2
InChIInChI=1S/C19H21NO4/c1-12(13-8-6-5-7-9-13)20-16(21)14-15(17(22)23-4)19(3)11-10-18(14,2)24-19/h5-12H,1-4H3,(H,20,21)/t12-,18+,19-/m0/s1
InChIKeyZCYIIZWXEDXUAE-RQUSPXKASA-N
MW327.38 g/mol
LogP2.45
Rot. Bonds4

About methyl (1S,4R)-1,4-dimethyl-3-[[(1S)-1-phenylethyl]carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate

methyl (1S,4R)-1,4-dimethyl-3-[[(1S)-1-phenylethyl]carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate (PubChem CID 102075383) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is methyl (1S,4R)-1,4-dimethyl-3-[[(1S)-1-phenylethyl]carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4R)-1,4-dimethyl-3-[[(1S)-1-phenylethyl]carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
PubChem CID102075383
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Namemethyl (1S,4R)-1,4-dimethyl-3-[[(1S)-1-phenylethyl]carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
SMILESCOC(=O)C1=C(C(=O)N[C@@H](C)c2ccccc2)[C@@]2(C)C=C[C@]1(C)O2
InChIInChI=1S/C19H21NO4/c1-12(13-8-6-5-7-9-13)20-16(21)14-15(17(22)23-4)19(3)11-10-18(14,2)24-19/h5-12H,1-4H3,(H,20,21)/t12-,18+,19-/m0/s1
InChIKeyZCYIIZWXEDXUAE-RQUSPXKASA-N
XLogP2.45
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 methyl (1S,4R)-1,4-dimethyl-3-[[(1S)-1-phenylethyl]carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?
The IUPAC name of methyl (1S,4R)-1,4-dimethyl-3-[[(1S)-1-phenylethyl]carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate (CID 102075383) is methyl (1S,4R)-1,4-dimethyl-3-[[(1S)-1-phenylethyl]carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate.
What is the SMILES notation for methyl (1S,4R)-1,4-dimethyl-3-[[(1S)-1-phenylethyl]carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?
The canonical SMILES for methyl (1S,4R)-1,4-dimethyl-3-[[(1S)-1-phenylethyl]carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate is COC(=O)C1=C(C(=O)N[C@@H](C)c2ccccc2)[C@@]2(C)C=C[C@]1(C)O2.
What is the InChIKey of methyl (1S,4R)-1,4-dimethyl-3-[[(1S)-1-phenylethyl]carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?
The InChIKey is ZCYIIZWXEDXUAE-RQUSPXKASA-N. The full InChI is InChI=1S/C19H21NO4/c1-12(13-8-6-5-7-9-13)20-16(21)14-15(17(22)23-4)19(3)11-10-18(14,2)24-19/h5-12H,1-4H3,(H,20,21)/t12-,18+,19-/m0/s1.
What are the key properties of methyl (1S,4R)-1,4-dimethyl-3-[[(1S)-1-phenylethyl]carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?
methyl (1S,4R)-1,4-dimethyl-3-[[(1S)-1-phenylethyl]carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate has a molecular weight of 327.38 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4R)-1,4-dimethyl-3-[[(1S)-1-phenylethyl]carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate is sourced from PubChem (CID 102075383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).