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

C27H38FNO4 — CID 67557771

IUPAC1-O-tert-butyl 2-O-[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (4E)-4-[(3-fluorophenyl)methylidene]pyrrolidine-1,2-dicarboxylate
SMILESCC(C)C1CC[C@@H](C)C[C@H]1OC(=O)C1C/C(=C\c2cccc(F)c2)CN1C(=O)OC(C)(C)C
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+/t18-,22?,23?,24-/m1/s1
InChIKeySQIHEMCFXHKKKS-MJHIKRFASA-N
MW459.60 g/mol
LogP6.22
Rot. Bonds4

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

1-O-tert-butyl 2-O-[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (4E)-4-[(3-fluorophenyl)methylidene]pyrrolidine-1,2-dicarboxylate (PubChem CID 67557771) has the molecular formula C27H38FNO4 and a molecular weight of 459.60 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (4E)-4-[(3-fluorophenyl)methylidene]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (4E)-4-[(3-fluorophenyl)methylidene]pyrrolidine-1,2-dicarboxylate
PubChem CID67557771
Molecular FormulaC27H38FNO4
Molecular Weight459.60 g/mol
Exact Mass459.28
IUPAC Name1-O-tert-butyl 2-O-[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (4E)-4-[(3-fluorophenyl)methylidene]pyrrolidine-1,2-dicarboxylate
SMILESCC(C)C1CC[C@@H](C)C[C@H]1OC(=O)C1C/C(=C\c2cccc(F)c2)CN1C(=O)OC(C)(C)C
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+/t18-,22?,23?,24-/m1/s1
InChIKeySQIHEMCFXHKKKS-MJHIKRFASA-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

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

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Related Compounds

1-(2-Cyclohexyl-2-oxo-acetyl)-pyrrolidine-2-carboxylic acid 3-phenyl-propyl ester
CID 21027759
1-(tert-butyl) 2-(3-phenylpropyl) (4R)-4-fluoropyrrolidine-1,2-dicarboxylate
CID 168301552
1-O-tert-butyl 2-O-(6,6-difluoro-9-phenylnon-4-ynyl) (2R)-pyrrolidine-1,2-dicarboxylate
CID 177849935
methyl (3S,4R)-5-[(4S)-4-benzyl-2,2,5,5-tetramethyl-1,3-oxazolidin-3-yl]-4-methyl-5-oxo-3-propan-2-ylpentanoate
CID 10938316
methyl (3S,4R)-5-[(4S)-4-benzyl-2,2-dimethyl-1,3-oxazolidin-3-yl]-4-methyl-5-oxo-3-propan-2-ylpentanoate
CID 134905072
methyl (3R,4R)-5-[(4S)-4-benzyl-2,2,5,5-tetramethyl-1,3-oxazolidin-3-yl]-3,4-dimethyl-5-oxopentanoate
CID 134905839
1-O-tert-butyl 2-O-ethyl (2S)-2-benzylpyrrolidine-1,2-dicarboxylate
CID 11484403
1-O-tert-butyl 2-O-methyl (2S,3S)-3-phenylpyrrolidine-1,2-dicarboxylate
CID 12084734
1-tert-Butyl 2-methyl cis-3-phenylpyrrolidine-1,2-dicarboxylate
CID 118088746
3-Phenylpropyl 1-[2-[4-(2-methylpropyl)phenyl]propanoyl]pyrrolidine-2-carboxylate
CID 76326612
(2S,4R)-1-(tert-Butoxycarbonyl)-4-(2-fluorobenzyl)pyrrolidine-2-carboxylic acid
CID 2761967
(2S,4R)-1-(tert-Butoxycarbonyl)-4-(3-fluorobenzyl)pyrrolidine-2-carboxylic acid
CID 2761969

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-[(1R,5R)-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-[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (4E)-4-[(3-fluorophenyl)methylidene]pyrrolidine-1,2-dicarboxylate (CID 67557771) is 1-O-tert-butyl 2-O-[(1R,5R)-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-[(1R,5R)-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-[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (4E)-4-[(3-fluorophenyl)methylidene]pyrrolidine-1,2-dicarboxylate is CC(C)C1CC[C@@H](C)C[C@H]1OC(=O)C1C/C(=C\c2cccc(F)c2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (4E)-4-[(3-fluorophenyl)methylidene]pyrrolidine-1,2-dicarboxylate?
The InChIKey is SQIHEMCFXHKKKS-MJHIKRFASA-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+/t18-,22?,23?,24-/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (4E)-4-[(3-fluorophenyl)methylidene]pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-[(1R,5R)-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-[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (4E)-4-[(3-fluorophenyl)methylidene]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 67557771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).