1-O-tert-butyl 2-O-methyl (2S,3R,4R)-3,4-diphenylpyrrolidine-1,2-dicarboxylate

C23H27NO4 — CID 101207429

IUPAC1-O-tert-butyl 2-O-methyl (2S,3R,4R)-3,4-diphenylpyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H](c2ccccc2)[C@H](c2ccccc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C23H27NO4/c1-23(2,3)28-22(26)24-15-18(16-11-7-5-8-12-16)19(20(24)21(25)27-4)17-13-9-6-10-14-17/h5-14,18-20H,15H2,1-4H3/t18-,19-,20-/m0/s1
InChIKeyLMIGFYSRQZWSEB-UFYCRDLUSA-N
MW381.47 g/mol
LogP4.35
Rot. Bonds3

About 1-O-tert-butyl 2-O-methyl (2S,3R,4R)-3,4-diphenylpyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,3R,4R)-3,4-diphenylpyrrolidine-1,2-dicarboxylate (PubChem CID 101207429) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,3R,4R)-3,4-diphenylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,3R,4R)-3,4-diphenylpyrrolidine-1,2-dicarboxylate
PubChem CID101207429
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,3R,4R)-3,4-diphenylpyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1[C@@H](c2ccccc2)[C@H](c2ccccc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C23H27NO4/c1-23(2,3)28-22(26)24-15-18(16-11-7-5-8-12-16)19(20(24)21(25)27-4)17-13-9-6-10-14-17/h5-14,18-20H,15H2,1-4H3/t18-,19-,20-/m0/s1
InChIKeyLMIGFYSRQZWSEB-UFYCRDLUSA-N
XLogP4.35
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylazetidine-2-carboxylic acid
CID 171397063
tert-butyl (2R,3R,4R)-3,4-diphenyl-2-trimethylsilylpyrrolidine-1-carboxylate
CID 101207425
tert-butyl (1R,5R,6S)-6-phenyl-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 178086462
1-O-tert-butyl 2-O-methyl (2S,3R,5R)-5-ethenyl-3-phenylpyrrolidine-1,2-dicarboxylate
CID 10664250
tert-butyl (2S)-2-phenylaziridine-1-carboxylate
CID 11769967
(2R,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperidine-2-carboxylic acid
CID 66523283
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidine-2-carboxylic acid
CID 4712514
1-O-tert-butyl 2-O-methyl (2S,3R,4R)-4-(benzylamino)-3-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 155793323
tert-butyl (1R,2S,5S)-2-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 90019884
1-O-tert-butyl 2-O-methyl (2R,3S,5S)-3-phenyl-5-[(E)-prop-1-enyl]pyrrolidine-1,2-dicarboxylate
CID 101111327
3-O-tert-butyl 2-O-methyl (1R,2R,5S)-8-benzyl-3,8-diazabicyclo[3.2.1]octane-2,3-dicarboxylate;3-O-tert-butyl 2-O-methyl (1S,2S,5R)-8-benzyl-3,8-diazabicyclo[3.2.1]octane-2,3-dicarboxylate
CID 167557567
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,3R,4R)-3,4-diphenylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,3R,4R)-3,4-diphenylpyrrolidine-1,2-dicarboxylate (CID 101207429) is 1-O-tert-butyl 2-O-methyl (2S,3R,4R)-3,4-diphenylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,3R,4R)-3,4-diphenylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,3R,4R)-3,4-diphenylpyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1[C@@H](c2ccccc2)[C@H](c2ccccc2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,3R,4R)-3,4-diphenylpyrrolidine-1,2-dicarboxylate?
The InChIKey is LMIGFYSRQZWSEB-UFYCRDLUSA-N. The full InChI is InChI=1S/C23H27NO4/c1-23(2,3)28-22(26)24-15-18(16-11-7-5-8-12-16)19(20(24)21(25)27-4)17-13-9-6-10-14-17/h5-14,18-20H,15H2,1-4H3/t18-,19-,20-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,3R,4R)-3,4-diphenylpyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,3R,4R)-3,4-diphenylpyrrolidine-1,2-dicarboxylate has a molecular weight of 381.47 g/mol, XLogP of 4.35, 3 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-methyl (2S,3R,4R)-3,4-diphenylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 101207429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).