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

C27H40FNO4 — CID 59811678

IUPAC1-O-tert-butyl 2-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-4-[(3-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxylate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@@H]1CC(Cc2cccc(F)c2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C27H40FNO4/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/h7-9,14,17-18,20,22-24H,10-13,15-16H2,1-6H3/t18-,20?,22+,23+,24-/m1/s1
InChIKeyWMOWKHLOMOWIMG-RHDBUPLESA-N
MW461.62 g/mol
LogP6.00
Rot. Bonds5

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

1-O-tert-butyl 2-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-4-[(3-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxylate (PubChem CID 59811678) has the molecular formula C27H40FNO4 and a molecular weight of 461.62 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-4-[(3-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-4-[(3-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxylate
PubChem CID59811678
Molecular FormulaC27H40FNO4
Molecular Weight461.62 g/mol
Exact Mass461.29
IUPAC Name1-O-tert-butyl 2-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-4-[(3-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxylate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@@H]1CC(Cc2cccc(F)c2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C27H40FNO4/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/h7-9,14,17-18,20,22-24H,10-13,15-16H2,1-6H3/t18-,20?,22+,23+,24-/m1/s1
InChIKeyWMOWKHLOMOWIMG-RHDBUPLESA-N
XLogP6.00
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.62
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-O-tert-butyl 2-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-4-[(3-fluorophenyl)methyl]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-(1,1-Dimethylethyl) 4-phenyl-1,2-pyrrolidinedicarboxylate
CID 4712506
1-[(Tert-butoxy)carbonyl]-3-phenylpyrrolidine-2-carboxylic acid
CID 4712514
N-(1(S)-Ethoxycarbonyl-3-phenylpropyl)-L-alanine N-carboxyanhydride
CID 9922512
1-(1,1-Dimethylethyl) (2S,4S)-4-(phenylmethyl)-1,2-pyrrolidinedicarboxylate
CID 11012191
rac-(2R,4S)-1-[(tert-butoxy)carbonyl]-4-phenylpyrrolidine-2-carboxylic acid
CID 45024438
Tert-butyl 2-[[1-[2-(3-methoxycyclohexyl)-2-oxoethyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoate
CID 44356747
[(4R,5S)-4-benzyl-3-butyl-2-oxo-1,3-oxazolidin-5-yl]methyl cyclohexanecarboxylate
CID 44413293
[(4R,5S)-3-butyl-2-oxo-4-(3-phenylpropyl)-1,3-oxazolidin-5-yl]methyl cyclohexanecarboxylate
CID 44413323
Cyclohexylmethyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate
CID 46884833
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

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-4-[(3-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-4-[(3-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxylate (CID 59811678) is 1-O-tert-butyl 2-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-4-[(3-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-4-[(3-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-4-[(3-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxylate is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@@H]1CC(Cc2cccc(F)c2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-4-[(3-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxylate?
The InChIKey is WMOWKHLOMOWIMG-RHDBUPLESA-N. The full InChI is InChI=1S/C27H40FNO4/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/h7-9,14,17-18,20,22-24H,10-13,15-16H2,1-6H3/t18-,20?,22+,23+,24-/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-4-[(3-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-4-[(3-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxylate has a molecular weight of 461.62 g/mol, XLogP of 6.00, 5 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,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-4-[(3-fluorophenyl)methyl]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 59811678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).