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

C27H39F2NO4 — CID 59811677

IUPAC1-O-tert-butyl 2-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-4-[(2,3-difluorophenyl)methyl]pyrrolidine-1,2-dicarboxylate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@@H]1CC(Cc2cccc(F)c2F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C27H39F2NO4/c1-16(2)20-11-10-17(3)12-23(20)33-25(31)22-14-18(13-19-8-7-9-21(28)24(19)29)15-30(22)26(32)34-27(4,5)6/h7-9,16-18,20,22-23H,10-15H2,1-6H3/t17-,18?,20+,22+,23-/m1/s1
InChIKeyFMEXJXRNAGLWDK-LADLUPCXSA-N
MW479.61 g/mol
LogP6.14
Rot. Bonds5

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

1-O-tert-butyl 2-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-4-[(2,3-difluorophenyl)methyl]pyrrolidine-1,2-dicarboxylate (PubChem CID 59811677) has the molecular formula C27H39F2NO4 and a molecular weight of 479.61 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-4-[(2,3-difluorophenyl)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-[(2,3-difluorophenyl)methyl]pyrrolidine-1,2-dicarboxylate
PubChem CID59811677
Molecular FormulaC27H39F2NO4
Molecular Weight479.61 g/mol
Exact Mass479.28
IUPAC Name1-O-tert-butyl 2-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-4-[(2,3-difluorophenyl)methyl]pyrrolidine-1,2-dicarboxylate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@@H]1CC(Cc2cccc(F)c2F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C27H39F2NO4/c1-16(2)20-11-10-17(3)12-23(20)33-25(31)22-14-18(13-19-8-7-9-21(28)24(19)29)15-30(22)26(32)34-27(4,5)6/h7-9,16-18,20,22-23H,10-15H2,1-6H3/t17-,18?,20+,22+,23-/m1/s1
InChIKeyFMEXJXRNAGLWDK-LADLUPCXSA-N
XLogP6.14
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.61
LogP ≤ 56.14
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-[(2,3-difluorophenyl)methyl]pyrrolidine-1,2-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

1-O-tert-butyl 2-O-(5-methyl-2-propan-2-ylcyclohexyl) 4-[(3-fluorophenyl)methylidene]pyrrolidine-1,2-dicarboxylate
CID 66939725
(5-methyl-2-propan-2-ylcyclohexyl) 2,3-difluorobenzoate
CID 63840761
(2S,4S)-1-[(1R)-1-acetyloxyethoxy]carbonyl-4-[(2,3-difluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 67173021
1-O-benzyl 2-O-ethyl (2S)-4-[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]pyrrolidine-1,2-dicarboxylate
CID 10367600
3-O-tert-butyl 5-O-[(2R)-5-methyl-2-propan-2-ylcyclohexyl] (4R,5R)-2-oxo-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate
CID 91576506
(2S,4R)-4-[(2-iodophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate
CID 11885503
(1R,2S,5R)-N-[(2,3-difluorophenyl)methyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 59992353
(5-methyl-2-propan-2-ylcyclohexyl) 2-(3,4-difluorophenyl)cyclopropane-1-carboxylate
CID 72786069
4-[(2-cyanophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 53398271
(2S,4S)-4-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 11012191
(2S,4R)-4-[(4-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 2761972
1-O-tert-butyl 2-O-methyl (2S,4S)-4-[2-(8-fluoro-3-hydroxy-2-methylquinolin-4-yl)-2-oxoethyl]pyrrolidine-1,2-dicarboxylate
CID 90059885

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-[(2,3-difluorophenyl)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-[(2,3-difluorophenyl)methyl]pyrrolidine-1,2-dicarboxylate (CID 59811677) is 1-O-tert-butyl 2-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-4-[(2,3-difluorophenyl)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-[(2,3-difluorophenyl)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-[(2,3-difluorophenyl)methyl]pyrrolidine-1,2-dicarboxylate is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@@H]1CC(Cc2cccc(F)c2F)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-[(2,3-difluorophenyl)methyl]pyrrolidine-1,2-dicarboxylate?
The InChIKey is FMEXJXRNAGLWDK-LADLUPCXSA-N. The full InChI is InChI=1S/C27H39F2NO4/c1-16(2)20-11-10-17(3)12-23(20)33-25(31)22-14-18(13-19-8-7-9-21(28)24(19)29)15-30(22)26(32)34-27(4,5)6/h7-9,16-18,20,22-23H,10-15H2,1-6H3/t17-,18?,20+,22+,23-/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-[(2,3-difluorophenyl)methyl]pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-4-[(2,3-difluorophenyl)methyl]pyrrolidine-1,2-dicarboxylate has a molecular weight of 479.61 g/mol, XLogP of 6.14, 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-[(2,3-difluorophenyl)methyl]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 59811677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).