1-O-tert-butyl 2-O-ethyl (2S,4R,5S)-4-benzyl-5-phenylpyrrolidine-1,2-dicarboxylate

C25H31NO4 — CID 10024492

IUPAC1-O-tert-butyl 2-O-ethyl (2S,4R,5S)-4-benzyl-5-phenylpyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H](Cc2ccccc2)[C@@H](c2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C25H31NO4/c1-5-29-23(27)21-17-20(16-18-12-8-6-9-13-18)22(19-14-10-7-11-15-19)26(21)24(28)30-25(2,3)4/h6-15,20-22H,5,16-17H2,1-4H3/t20-,21+,22-/m1/s1
InChIKeyNQYVTGXYBSTDSI-BHIFYINESA-N
MW409.53 g/mol
LogP5.16
Rot. Bonds5

About 1-O-tert-butyl 2-O-ethyl (2S,4R,5S)-4-benzyl-5-phenylpyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-ethyl (2S,4R,5S)-4-benzyl-5-phenylpyrrolidine-1,2-dicarboxylate (PubChem CID 10024492) has the molecular formula C25H31NO4 and a molecular weight of 409.53 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl (2S,4R,5S)-4-benzyl-5-phenylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-ethyl (2S,4R,5S)-4-benzyl-5-phenylpyrrolidine-1,2-dicarboxylate
PubChem CID10024492
Molecular FormulaC25H31NO4
Molecular Weight409.53 g/mol
Exact Mass409.23
IUPAC Name1-O-tert-butyl 2-O-ethyl (2S,4R,5S)-4-benzyl-5-phenylpyrrolidine-1,2-dicarboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H](Cc2ccccc2)[C@@H](c2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C25H31NO4/c1-5-29-23(27)21-17-20(16-18-12-8-6-9-13-18)22(19-14-10-7-11-15-19)26(21)24(28)30-25(2,3)4/h6-15,20-22H,5,16-17H2,1-4H3/t20-,21+,22-/m1/s1
InChIKeyNQYVTGXYBSTDSI-BHIFYINESA-N
XLogP5.16
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.53
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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
3-phenylpropyl (3S)-2-(3,3-dimethyl-2-oxopentanoyl)-2-azabicyclo[2.2.1]heptane-3-carboxylate
CID 44350456
Methyl 2-(1-phenylethyl)-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 374576
Diethyl 1-benzylpyrrolidine-2,5-dicarboxylate
CID 286120
Phenethyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate
CID 46884832
(2S,5R)-1-[(tert-butoxy)carbonyl]-5-phenylpyrrolidine-2-carboxylic acid
CID 2755972
1-((Tert-butoxy)carbonyl)-5-phenylpyrrolidine-2-carboxylic acid
CID 4712505
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
Methyl (1S,3S,4R)-2-((1R)-1-phenylethyl)-2-azabicyclo(2.2.1)hept-5-ene-3-carboxylate
CID 11780161

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-ethyl (2S,4R,5S)-4-benzyl-5-phenylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-ethyl (2S,4R,5S)-4-benzyl-5-phenylpyrrolidine-1,2-dicarboxylate (CID 10024492) is 1-O-tert-butyl 2-O-ethyl (2S,4R,5S)-4-benzyl-5-phenylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl (2S,4R,5S)-4-benzyl-5-phenylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-ethyl (2S,4R,5S)-4-benzyl-5-phenylpyrrolidine-1,2-dicarboxylate is CCOC(=O)[C@@H]1C[C@@H](Cc2ccccc2)[C@@H](c2ccccc2)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-ethyl (2S,4R,5S)-4-benzyl-5-phenylpyrrolidine-1,2-dicarboxylate?
The InChIKey is NQYVTGXYBSTDSI-BHIFYINESA-N. The full InChI is InChI=1S/C25H31NO4/c1-5-29-23(27)21-17-20(16-18-12-8-6-9-13-18)22(19-14-10-7-11-15-19)26(21)24(28)30-25(2,3)4/h6-15,20-22H,5,16-17H2,1-4H3/t20-,21+,22-/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-ethyl (2S,4R,5S)-4-benzyl-5-phenylpyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-ethyl (2S,4R,5S)-4-benzyl-5-phenylpyrrolidine-1,2-dicarboxylate has a molecular weight of 409.53 g/mol, XLogP of 5.16, 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-ethyl (2S,4R,5S)-4-benzyl-5-phenylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 10024492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).