2-O-tert-butyl 4-O-methyl (2R,4S)-1-[(1R)-2-(benzylamino)-1-phenylethyl]pyrrolidine-2,4-dicarboxylate

C26H34N2O4 — CID 10873850

IUPAC2-O-tert-butyl 4-O-methyl (2R,4S)-1-[(1R)-2-(benzylamino)-1-phenylethyl]pyrrolidine-2,4-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@H](C(=O)OC(C)(C)C)N([C@@H](CNCc2ccccc2)c2ccccc2)C1
InChIInChI=1S/C26H34N2O4/c1-26(2,3)32-25(30)22-15-21(24(29)31-4)18-28(22)23(20-13-9-6-10-14-20)17-27-16-19-11-7-5-8-12-19/h5-14,21-23,27H,15-18H2,1-4H3/t21-,22+,23-/m0/s1
InChIKeyIVUVDZLSCWDNEN-ZRBLBEILSA-N
MW438.57 g/mol
LogP3.72
Rot. Bonds8

About 2-O-tert-butyl 4-O-methyl (2R,4S)-1-[(1R)-2-(benzylamino)-1-phenylethyl]pyrrolidine-2,4-dicarboxylate

2-O-tert-butyl 4-O-methyl (2R,4S)-1-[(1R)-2-(benzylamino)-1-phenylethyl]pyrrolidine-2,4-dicarboxylate (PubChem CID 10873850) has the molecular formula C26H34N2O4 and a molecular weight of 438.57 g/mol. Its IUPAC name is 2-O-tert-butyl 4-O-methyl (2R,4S)-1-[(1R)-2-(benzylamino)-1-phenylethyl]pyrrolidine-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 4-O-methyl (2R,4S)-1-[(1R)-2-(benzylamino)-1-phenylethyl]pyrrolidine-2,4-dicarboxylate
PubChem CID10873850
Molecular FormulaC26H34N2O4
Molecular Weight438.57 g/mol
Exact Mass438.25
IUPAC Name2-O-tert-butyl 4-O-methyl (2R,4S)-1-[(1R)-2-(benzylamino)-1-phenylethyl]pyrrolidine-2,4-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@H](C(=O)OC(C)(C)C)N([C@@H](CNCc2ccccc2)c2ccccc2)C1
InChIInChI=1S/C26H34N2O4/c1-26(2,3)32-25(30)22-15-21(24(29)31-4)18-28(22)23(20-13-9-6-10-14-20)17-27-16-19-11-7-5-8-12-19/h5-14,21-23,27H,15-18H2,1-4H3/t21-,22+,23-/m0/s1
InChIKeyIVUVDZLSCWDNEN-ZRBLBEILSA-N
XLogP3.72
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-O-tert-butyl 4-O-methyl (2R,4S)-1-[(1R)-2-(benzylamino)-1-phenylethyl]pyrrolidine-2,4-dicarboxylate with MolForge

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Related Compounds

1-O-benzyl 2-O,4-O-ditert-butyl (2S,4S)-pyrrolidine-1,2,4-tricarboxylate
CID 172621004
tert-butyl 1-benzylaziridine-2-carboxylate
CID 14666509
tert-butyl (4S)-3-[(2S)-2-(benzylamino)-2-phenylacetyl]-1-methyl-2-oxoimidazolidine-4-carboxylate
CID 10949913
tert-butyl 1-[(1S)-1-phenylethyl]aziridine-2-carboxylate
CID 101000098
tert-butyl (2S,4R)-4-(2-methoxy-2-oxoethyl)-1-[(1S)-1-phenylethyl]piperidine-2-carboxylate
CID 135010289
tert-butyl (2R)-1-[(1R)-2-[tert-butyl(diphenyl)silyl]oxy-1-phenylethyl]aziridine-2-carboxylate
CID 101000099
methyl 5-hydroxy-1-(1-phenylethyl)pyrrolidine-3-carboxylate
CID 123693997
tert-butyl 3-[(benzylamino)methyl]azetidine-1-carboxylate
CID 53415255
2-O-tert-butyl 4-O-methyl (2S,4S)-1-acetylpyrrolidine-2,4-dicarboxylate
CID 121299771
methyl 1-(2-cyano-1-phenylethyl)-4-hydroxypyrrolidine-2-carboxylate
CID 115971462
methyl (2S,4R)-4-benzylsulfanyl-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidine-2-carboxylate
CID 138720564
1-O-benzyl 2-O,4-O-dimethyl (2S)-pyrrolidine-1,2,4-tricarboxylate
CID 18391513

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 4-O-methyl (2R,4S)-1-[(1R)-2-(benzylamino)-1-phenylethyl]pyrrolidine-2,4-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 4-O-methyl (2R,4S)-1-[(1R)-2-(benzylamino)-1-phenylethyl]pyrrolidine-2,4-dicarboxylate (CID 10873850) is 2-O-tert-butyl 4-O-methyl (2R,4S)-1-[(1R)-2-(benzylamino)-1-phenylethyl]pyrrolidine-2,4-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 4-O-methyl (2R,4S)-1-[(1R)-2-(benzylamino)-1-phenylethyl]pyrrolidine-2,4-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 4-O-methyl (2R,4S)-1-[(1R)-2-(benzylamino)-1-phenylethyl]pyrrolidine-2,4-dicarboxylate is COC(=O)[C@H]1C[C@H](C(=O)OC(C)(C)C)N([C@@H](CNCc2ccccc2)c2ccccc2)C1.
What is the InChIKey of 2-O-tert-butyl 4-O-methyl (2R,4S)-1-[(1R)-2-(benzylamino)-1-phenylethyl]pyrrolidine-2,4-dicarboxylate?
The InChIKey is IVUVDZLSCWDNEN-ZRBLBEILSA-N. The full InChI is InChI=1S/C26H34N2O4/c1-26(2,3)32-25(30)22-15-21(24(29)31-4)18-28(22)23(20-13-9-6-10-14-20)17-27-16-19-11-7-5-8-12-19/h5-14,21-23,27H,15-18H2,1-4H3/t21-,22+,23-/m0/s1.
What are the key properties of 2-O-tert-butyl 4-O-methyl (2R,4S)-1-[(1R)-2-(benzylamino)-1-phenylethyl]pyrrolidine-2,4-dicarboxylate?
2-O-tert-butyl 4-O-methyl (2R,4S)-1-[(1R)-2-(benzylamino)-1-phenylethyl]pyrrolidine-2,4-dicarboxylate has a molecular weight of 438.57 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 4-O-methyl (2R,4S)-1-[(1R)-2-(benzylamino)-1-phenylethyl]pyrrolidine-2,4-dicarboxylate is sourced from PubChem (CID 10873850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).