1-O-tert-butyl 2-O-(5-methyl-2-propan-2-ylcyclohexyl) (4E)-4-[(3-fluorophenyl)methylidene]pyrrolidine-1,2-dicarboxylate

C27H38FNO4 — CID 66939724

IUPAC1-O-tert-butyl 2-O-(5-methyl-2-propan-2-ylcyclohexyl) (4E)-4-[(3-fluorophenyl)methylidene]pyrrolidine-1,2-dicarboxylate
SMILESCC1CCC(C(C)C)C(OC(=O)C2C/C(=C\c3cccc(F)c3)CN2C(=O)OC(C)(C)C)C1
InChIInChI=1S/C27H38FNO4/c1-17(2)22-11-10-18(3)12-24(22)32-25(30)23-15-20(13-19-8-7-9-21(28)14-19)16-29(23)26(31)33-27(4,5)6/h7-9,13-14,17-18,22-24H,10-12,15-16H2,1-6H3/b20-13+
InChIKeySQIHEMCFXHKKKS-DEDYPNTBSA-N
MW459.60 g/mol
LogP6.22
Rot. Bonds4

About 1-O-tert-butyl 2-O-(5-methyl-2-propan-2-ylcyclohexyl) (4E)-4-[(3-fluorophenyl)methylidene]pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-(5-methyl-2-propan-2-ylcyclohexyl) (4E)-4-[(3-fluorophenyl)methylidene]pyrrolidine-1,2-dicarboxylate (PubChem CID 66939724) has the molecular formula C27H38FNO4 and a molecular weight of 459.60 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-(5-methyl-2-propan-2-ylcyclohexyl) (4E)-4-[(3-fluorophenyl)methylidene]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-(5-methyl-2-propan-2-ylcyclohexyl) (4E)-4-[(3-fluorophenyl)methylidene]pyrrolidine-1,2-dicarboxylate
PubChem CID66939724
Molecular FormulaC27H38FNO4
Molecular Weight459.60 g/mol
Exact Mass459.28
IUPAC Name1-O-tert-butyl 2-O-(5-methyl-2-propan-2-ylcyclohexyl) (4E)-4-[(3-fluorophenyl)methylidene]pyrrolidine-1,2-dicarboxylate
SMILESCC1CCC(C(C)C)C(OC(=O)C2C/C(=C\c3cccc(F)c3)CN2C(=O)OC(C)(C)C)C1
InChIInChI=1S/C27H38FNO4/c1-17(2)22-11-10-18(3)12-24(22)32-25(30)23-15-20(13-19-8-7-9-21(28)14-19)16-29(23)26(31)33-27(4,5)6/h7-9,13-14,17-18,22-24H,10-12,15-16H2,1-6H3/b20-13+
InChIKeySQIHEMCFXHKKKS-DEDYPNTBSA-N
XLogP6.22
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.60
LogP ≤ 56.22
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-(5-methyl-2-propan-2-ylcyclohexyl) (4E)-4-[(3-fluorophenyl)methylidene]pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-(5-methyl-2-propan-2-ylcyclohexyl) (4E)-4-[(3-fluorophenyl)methylidene]pyrrolidine-1,2-dicarboxylate (CID 66939724) is 1-O-tert-butyl 2-O-(5-methyl-2-propan-2-ylcyclohexyl) (4E)-4-[(3-fluorophenyl)methylidene]pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-(5-methyl-2-propan-2-ylcyclohexyl) (4E)-4-[(3-fluorophenyl)methylidene]pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-(5-methyl-2-propan-2-ylcyclohexyl) (4E)-4-[(3-fluorophenyl)methylidene]pyrrolidine-1,2-dicarboxylate is CC1CCC(C(C)C)C(OC(=O)C2C/C(=C\c3cccc(F)c3)CN2C(=O)OC(C)(C)C)C1.
What is the InChIKey of 1-O-tert-butyl 2-O-(5-methyl-2-propan-2-ylcyclohexyl) (4E)-4-[(3-fluorophenyl)methylidene]pyrrolidine-1,2-dicarboxylate?
The InChIKey is SQIHEMCFXHKKKS-DEDYPNTBSA-N. The full InChI is InChI=1S/C27H38FNO4/c1-17(2)22-11-10-18(3)12-24(22)32-25(30)23-15-20(13-19-8-7-9-21(28)14-19)16-29(23)26(31)33-27(4,5)6/h7-9,13-14,17-18,22-24H,10-12,15-16H2,1-6H3/b20-13+.
What are the key properties of 1-O-tert-butyl 2-O-(5-methyl-2-propan-2-ylcyclohexyl) (4E)-4-[(3-fluorophenyl)methylidene]pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-(5-methyl-2-propan-2-ylcyclohexyl) (4E)-4-[(3-fluorophenyl)methylidene]pyrrolidine-1,2-dicarboxylate has a molecular weight of 459.60 g/mol, XLogP of 6.22, 4 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-(5-methyl-2-propan-2-ylcyclohexyl) (4E)-4-[(3-fluorophenyl)methylidene]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 66939724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).