1-O-tert-butyl 2-O-(cyclohexa-1,5-dien-1-ylmethyl) 4-fluoro-4-methylpyrrolidine-1,2-dicarboxylate

C18H26FNO4 — CID 145136696

IUPAC1-O-tert-butyl 2-O-(cyclohexa-1,5-dien-1-ylmethyl) 4-fluoro-4-methylpyrrolidine-1,2-dicarboxylate
SMILESCC1(F)CC(C(=O)OCC2=CCCC=C2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H26FNO4/c1-17(2,3)24-16(22)20-12-18(4,19)10-14(20)15(21)23-11-13-8-6-5-7-9-13/h6,8-9,14H,5,7,10-12H2,1-4H3
InChIKeyFMSHRNNFCCHWCR-UHFFFAOYSA-N
MW339.41 g/mol
LogP3.54
Rot. Bonds3

About 1-O-tert-butyl 2-O-(cyclohexa-1,5-dien-1-ylmethyl) 4-fluoro-4-methylpyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-(cyclohexa-1,5-dien-1-ylmethyl) 4-fluoro-4-methylpyrrolidine-1,2-dicarboxylate (PubChem CID 145136696) has the molecular formula C18H26FNO4 and a molecular weight of 339.41 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-(cyclohexa-1,5-dien-1-ylmethyl) 4-fluoro-4-methylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-(cyclohexa-1,5-dien-1-ylmethyl) 4-fluoro-4-methylpyrrolidine-1,2-dicarboxylate
PubChem CID145136696
Molecular FormulaC18H26FNO4
Molecular Weight339.41 g/mol
Exact Mass339.18
IUPAC Name1-O-tert-butyl 2-O-(cyclohexa-1,5-dien-1-ylmethyl) 4-fluoro-4-methylpyrrolidine-1,2-dicarboxylate
SMILESCC1(F)CC(C(=O)OCC2=CCCC=C2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H26FNO4/c1-17(2,3)24-16(22)20-12-18(4,19)10-14(20)15(21)23-11-13-8-6-5-7-9-13/h6,8-9,14H,5,7,10-12H2,1-4H3
InChIKeyFMSHRNNFCCHWCR-UHFFFAOYSA-N
XLogP3.54
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-(cyclohexa-1,5-dien-1-ylmethyl) 4-fluoro-4-methylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-(cyclohexa-1,5-dien-1-ylmethyl) 4-fluoro-4-methylpyrrolidine-1,2-dicarboxylate (CID 145136696) is 1-O-tert-butyl 2-O-(cyclohexa-1,5-dien-1-ylmethyl) 4-fluoro-4-methylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-(cyclohexa-1,5-dien-1-ylmethyl) 4-fluoro-4-methylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-(cyclohexa-1,5-dien-1-ylmethyl) 4-fluoro-4-methylpyrrolidine-1,2-dicarboxylate is CC1(F)CC(C(=O)OCC2=CCCC=C2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 1-O-tert-butyl 2-O-(cyclohexa-1,5-dien-1-ylmethyl) 4-fluoro-4-methylpyrrolidine-1,2-dicarboxylate?
The InChIKey is FMSHRNNFCCHWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FNO4/c1-17(2,3)24-16(22)20-12-18(4,19)10-14(20)15(21)23-11-13-8-6-5-7-9-13/h6,8-9,14H,5,7,10-12H2,1-4H3.
What are the key properties of 1-O-tert-butyl 2-O-(cyclohexa-1,5-dien-1-ylmethyl) 4-fluoro-4-methylpyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-(cyclohexa-1,5-dien-1-ylmethyl) 4-fluoro-4-methylpyrrolidine-1,2-dicarboxylate has a molecular weight of 339.41 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-(cyclohexa-1,5-dien-1-ylmethyl) 4-fluoro-4-methylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 145136696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).