propan-2-yl (2S,5R)-1-benzyl-5-[(2S)-3-hydroxy-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]pyrrolidine-2-carboxylate

C24H37NO5 — CID 15222918

IUPACpropan-2-yl (2S,5R)-1-benzyl-5-[(2S)-3-hydroxy-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]pyrrolidine-2-carboxylate
SMILESCC(C)OC(=O)[C@@H]1CC[C@H]([C@H](C(=O)OC(C)(C)C)C(C)(C)O)N1Cc1ccccc1
InChIInChI=1S/C24H37NO5/c1-16(2)29-21(26)19-14-13-18(25(19)15-17-11-9-8-10-12-17)20(24(6,7)28)22(27)30-23(3,4)5/h8-12,16,18-20,28H,13-15H2,1-7H3/t18-,19+,20-/m1/s1
InChIKeySCYTYSKWFMXCNM-HSALFYBXSA-N
MW419.56 g/mol
LogP3.70
Rot. Bonds7

About propan-2-yl (2S,5R)-1-benzyl-5-[(2S)-3-hydroxy-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]pyrrolidine-2-carboxylate

propan-2-yl (2S,5R)-1-benzyl-5-[(2S)-3-hydroxy-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]pyrrolidine-2-carboxylate (PubChem CID 15222918) has the molecular formula C24H37NO5 and a molecular weight of 419.56 g/mol. Its IUPAC name is propan-2-yl (2S,5R)-1-benzyl-5-[(2S)-3-hydroxy-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (2S,5R)-1-benzyl-5-[(2S)-3-hydroxy-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]pyrrolidine-2-carboxylate
PubChem CID15222918
Molecular FormulaC24H37NO5
Molecular Weight419.56 g/mol
Exact Mass419.27
IUPAC Namepropan-2-yl (2S,5R)-1-benzyl-5-[(2S)-3-hydroxy-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]pyrrolidine-2-carboxylate
SMILESCC(C)OC(=O)[C@@H]1CC[C@H]([C@H](C(=O)OC(C)(C)C)C(C)(C)O)N1Cc1ccccc1
InChIInChI=1S/C24H37NO5/c1-16(2)29-21(26)19-14-13-18(25(19)15-17-11-9-8-10-12-17)20(24(6,7)28)22(27)30-23(3,4)5/h8-12,16,18-20,28H,13-15H2,1-7H3/t18-,19+,20-/m1/s1
InChIKeySCYTYSKWFMXCNM-HSALFYBXSA-N
XLogP3.70
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.56
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze propan-2-yl (2S,5R)-1-benzyl-5-[(2S)-3-hydroxy-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

Diethyl 1-benzylpyrrolidine-2,5-dicarboxylate
CID 286120
(2S,5R)-1-[(tert-butoxy)carbonyl]-5-phenylpyrrolidine-2-carboxylic acid
CID 2755972
1-((Tert-butoxy)carbonyl)-5-phenylpyrrolidine-2-carboxylic acid
CID 4712505
(2R,5S)-1-((tert-butoxy)carbonyl)-5-phenylpyrrolidine-2-carboxylic acid
CID 17040153
ethyl 2-[(1R)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 90225631
(2S,5S)-1-[(tert-butoxy)carbonyl]-5-phenylpyrrolidine-2-carboxylic acid
CID 92320369
2-O-ethyl 4-O-methyl 1-methyl-5-phenylpyrrolidine-2,4-dicarboxylate
CID 13659506
ethyl (1R,3R,4S)-2-[(S)-1-phenylethyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 10730826
(2S,5R)-1-Benzyl-5-(methoxycarbonyl)pyrrolidine-2-carboxylic acid
CID 54201660
(2R,5S)-5-(3,4-difluorophenyl)pyrrolidine-1,2-dicarboxylic acid 1-t-butyl ester 2-ethyl ester
CID 67372399
(2R,5S)-5-(4-fluorophenyl)pyrrolidine-1,2-dicarboxylic acid 1-t-butyl ester 2-ethyl ester
CID 67374625
1-O-tert-butyl 2-O-ethyl (2R,5S)-5-(2,3,4-trifluorophenyl)pyrrolidine-1,2-dicarboxylate
CID 67459980

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S,5R)-1-benzyl-5-[(2S)-3-hydroxy-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]pyrrolidine-2-carboxylate?
The IUPAC name of propan-2-yl (2S,5R)-1-benzyl-5-[(2S)-3-hydroxy-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]pyrrolidine-2-carboxylate (CID 15222918) is propan-2-yl (2S,5R)-1-benzyl-5-[(2S)-3-hydroxy-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]pyrrolidine-2-carboxylate.
What is the SMILES notation for propan-2-yl (2S,5R)-1-benzyl-5-[(2S)-3-hydroxy-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]pyrrolidine-2-carboxylate?
The canonical SMILES for propan-2-yl (2S,5R)-1-benzyl-5-[(2S)-3-hydroxy-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]pyrrolidine-2-carboxylate is CC(C)OC(=O)[C@@H]1CC[C@H]([C@H](C(=O)OC(C)(C)C)C(C)(C)O)N1Cc1ccccc1.
What is the InChIKey of propan-2-yl (2S,5R)-1-benzyl-5-[(2S)-3-hydroxy-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]pyrrolidine-2-carboxylate?
The InChIKey is SCYTYSKWFMXCNM-HSALFYBXSA-N. The full InChI is InChI=1S/C24H37NO5/c1-16(2)29-21(26)19-14-13-18(25(19)15-17-11-9-8-10-12-17)20(24(6,7)28)22(27)30-23(3,4)5/h8-12,16,18-20,28H,13-15H2,1-7H3/t18-,19+,20-/m1/s1.
What are the key properties of propan-2-yl (2S,5R)-1-benzyl-5-[(2S)-3-hydroxy-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]pyrrolidine-2-carboxylate?
propan-2-yl (2S,5R)-1-benzyl-5-[(2S)-3-hydroxy-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]pyrrolidine-2-carboxylate has a molecular weight of 419.56 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S,5R)-1-benzyl-5-[(2S)-3-hydroxy-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 15222918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).