2-O-tert-butyl 4-O-methyl (2R,4R,5R)-5-acetamido-1-benzyl-5-methylpyrrolidine-2,4-dicarboxylate

C21H30N2O5 — CID 57218901

IUPAC2-O-tert-butyl 4-O-methyl (2R,4R,5R)-5-acetamido-1-benzyl-5-methylpyrrolidine-2,4-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H](C(=O)OC(C)(C)C)N(Cc2ccccc2)[C@@]1(C)NC(C)=O
InChIInChI=1S/C21H30N2O5/c1-14(24)22-21(5)16(18(25)27-6)12-17(19(26)28-20(2,3)4)23(21)13-15-10-8-7-9-11-15/h7-11,16-17H,12-13H2,1-6H3,(H,22,24)/t16-,17+,21+/m0/s1
InChIKeyWPSGSTDDPVNCOA-CSODHUTKSA-N
MW390.48 g/mol
LogP2.24
Rot. Bonds5

About 2-O-tert-butyl 4-O-methyl (2R,4R,5R)-5-acetamido-1-benzyl-5-methylpyrrolidine-2,4-dicarboxylate

2-O-tert-butyl 4-O-methyl (2R,4R,5R)-5-acetamido-1-benzyl-5-methylpyrrolidine-2,4-dicarboxylate (PubChem CID 57218901) has the molecular formula C21H30N2O5 and a molecular weight of 390.48 g/mol. Its IUPAC name is 2-O-tert-butyl 4-O-methyl (2R,4R,5R)-5-acetamido-1-benzyl-5-methylpyrrolidine-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 4-O-methyl (2R,4R,5R)-5-acetamido-1-benzyl-5-methylpyrrolidine-2,4-dicarboxylate
PubChem CID57218901
Molecular FormulaC21H30N2O5
Molecular Weight390.48 g/mol
Exact Mass390.22
IUPAC Name2-O-tert-butyl 4-O-methyl (2R,4R,5R)-5-acetamido-1-benzyl-5-methylpyrrolidine-2,4-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H](C(=O)OC(C)(C)C)N(Cc2ccccc2)[C@@]1(C)NC(C)=O
InChIInChI=1S/C21H30N2O5/c1-14(24)22-21(5)16(18(25)27-6)12-17(19(26)28-20(2,3)4)23(21)13-15-10-8-7-9-11-15/h7-11,16-17H,12-13H2,1-6H3,(H,22,24)/t16-,17+,21+/m0/s1
InChIKeyWPSGSTDDPVNCOA-CSODHUTKSA-N
XLogP2.24
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-O-tert-butyl 4-O-methyl (2R,4R,5R)-5-acetamido-1-benzyl-5-methylpyrrolidine-2,4-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 1-benzylaziridine-2-carboxylate
CID 14666509
2-O-benzyl 4-O-tert-butyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654390
dimethyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654381
tert-butyl (2R,4S,5R)-1-benzyl-4-tert-butyl-5-(diphenylsilyloxymethyl)-5-ethenylpyrrolidine-2-carboxylate
CID 173225233
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CID 177454583
tert-butyl (4R)-4-[(3S,5S)-2-benzyl-5-methoxycarbonyl-1,2-oxazolidin-3-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11567970
(2R,4S)-1-benzyl-4-methoxycarbonylazetidine-2-carboxylic acid
CID 69447000
5-O-tert-butyl 7-O-methyl 1-benzyl-7-methyl-3,5,6,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5,7-dicarboxylate
CID 85358726
1-O-tert-butyl 3-O-methyl 4-benzyl-5-methylpiperazine-1,3-dicarboxylate
CID 171625967
tert-butyl (2S,5E)-1-benzyl-5-(2-methoxy-2-oxoethylidene)pyrrolidine-2-carboxylate
CID 11056641
tert-butyl (2R,4R,5R)-5-(1-acetamido-3-ethylpentyl)-1-benzyl-4-[(1S)-1-hydroxypropyl]pyrrolidine-2-carboxylate
CID 90975267
(2R,4R)-1-benzyl-4-methoxycarbonylazetidine-2-carboxylate
CID 71445283

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 4-O-methyl (2R,4R,5R)-5-acetamido-1-benzyl-5-methylpyrrolidine-2,4-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 4-O-methyl (2R,4R,5R)-5-acetamido-1-benzyl-5-methylpyrrolidine-2,4-dicarboxylate (CID 57218901) is 2-O-tert-butyl 4-O-methyl (2R,4R,5R)-5-acetamido-1-benzyl-5-methylpyrrolidine-2,4-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 4-O-methyl (2R,4R,5R)-5-acetamido-1-benzyl-5-methylpyrrolidine-2,4-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 4-O-methyl (2R,4R,5R)-5-acetamido-1-benzyl-5-methylpyrrolidine-2,4-dicarboxylate is COC(=O)[C@@H]1C[C@H](C(=O)OC(C)(C)C)N(Cc2ccccc2)[C@@]1(C)NC(C)=O.
What is the InChIKey of 2-O-tert-butyl 4-O-methyl (2R,4R,5R)-5-acetamido-1-benzyl-5-methylpyrrolidine-2,4-dicarboxylate?
The InChIKey is WPSGSTDDPVNCOA-CSODHUTKSA-N. The full InChI is InChI=1S/C21H30N2O5/c1-14(24)22-21(5)16(18(25)27-6)12-17(19(26)28-20(2,3)4)23(21)13-15-10-8-7-9-11-15/h7-11,16-17H,12-13H2,1-6H3,(H,22,24)/t16-,17+,21+/m0/s1.
What are the key properties of 2-O-tert-butyl 4-O-methyl (2R,4R,5R)-5-acetamido-1-benzyl-5-methylpyrrolidine-2,4-dicarboxylate?
2-O-tert-butyl 4-O-methyl (2R,4R,5R)-5-acetamido-1-benzyl-5-methylpyrrolidine-2,4-dicarboxylate has a molecular weight of 390.48 g/mol, XLogP of 2.24, 5 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,4R,5R)-5-acetamido-1-benzyl-5-methylpyrrolidine-2,4-dicarboxylate is sourced from PubChem (CID 57218901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).