1-O-benzyl 2-O-methyl (2S,5S)-5-butylpyrrolidine-1,2-dicarboxylate

C18H25NO4 — CID 135011370

IUPAC1-O-benzyl 2-O-methyl (2S,5S)-5-butylpyrrolidine-1,2-dicarboxylate
SMILESCCCC[C@H]1CC[C@@H](C(=O)OC)N1C(=O)OCc1ccccc1
InChIInChI=1S/C18H25NO4/c1-3-4-10-15-11-12-16(17(20)22-2)19(15)18(21)23-13-14-8-6-5-7-9-14/h5-9,15-16H,3-4,10-13H2,1-2H3/t15-,16-/m0/s1
InChIKeyXOYBQWHQSQZTAZ-HOTGVXAUSA-N
MW319.40 g/mol
LogP3.52
Rot. Bonds6

About 1-O-benzyl 2-O-methyl (2S,5S)-5-butylpyrrolidine-1,2-dicarboxylate

1-O-benzyl 2-O-methyl (2S,5S)-5-butylpyrrolidine-1,2-dicarboxylate (PubChem CID 135011370) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is 1-O-benzyl 2-O-methyl (2S,5S)-5-butylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-methyl (2S,5S)-5-butylpyrrolidine-1,2-dicarboxylate
PubChem CID135011370
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name1-O-benzyl 2-O-methyl (2S,5S)-5-butylpyrrolidine-1,2-dicarboxylate
SMILESCCCC[C@H]1CC[C@@H](C(=O)OC)N1C(=O)OCc1ccccc1
InChIInChI=1S/C18H25NO4/c1-3-4-10-15-11-12-16(17(20)22-2)19(15)18(21)23-13-14-8-6-5-7-9-14/h5-9,15-16H,3-4,10-13H2,1-2H3/t15-,16-/m0/s1
InChIKeyXOYBQWHQSQZTAZ-HOTGVXAUSA-N
XLogP3.52
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-O-benzyl 2-O-methyl (2S,5S)-5-butylpyrrolidine-1,2-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Benzyloxycarbonyl-L-proline
CID 101987
1-Benzyl hydrogen 5-oxopyrrolidine-1,2-dicarboxylate
CID 98960
(S)-benzyl 2-((S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 14046926
N-[(Phenylmethoxy)carbonyl]-L-phenylalanyl-L-proline methyl ester
CID 11090880
1-benzyl hydrogen (R)-pyrrolidine-1,2-dicarboxylate
CID 111208
(S)-1-(3,3-Dimethyl-2-oxo-pentanoyl)-pyrrolidine-2-carboxylic acid (R)-1,3-diphenyl-propyl ester
CID 9824296
(+)-Benzyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate
CID 46866293
Benzyl 3-benzyl-5-oxo-1,2,6,7,8,8a-hexahydroindolizine-3-carboxylate
CID 70692143
Methyl 2-{[1-(2-{[(benzyloxy)carbonyl]amino}acetyl)pyrrolidin-2-YL]formamido}propanoate
CID 19867937
N-(Carbobenzyloxy)-DL-proline
CID 232388
N-Carbobenzoxy-L-proline-1,2-dibromoethyl ester
CID 21125184
1-(Phenylmethyl) (2S,4R)-4-hydroxy-1,2-pyrrolidinedicarboxylate
CID 391517

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-methyl (2S,5S)-5-butylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-methyl (2S,5S)-5-butylpyrrolidine-1,2-dicarboxylate (CID 135011370) is 1-O-benzyl 2-O-methyl (2S,5S)-5-butylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-methyl (2S,5S)-5-butylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-methyl (2S,5S)-5-butylpyrrolidine-1,2-dicarboxylate is CCCC[C@H]1CC[C@@H](C(=O)OC)N1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 2-O-methyl (2S,5S)-5-butylpyrrolidine-1,2-dicarboxylate?
The InChIKey is XOYBQWHQSQZTAZ-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H25NO4/c1-3-4-10-15-11-12-16(17(20)22-2)19(15)18(21)23-13-14-8-6-5-7-9-14/h5-9,15-16H,3-4,10-13H2,1-2H3/t15-,16-/m0/s1.
What are the key properties of 1-O-benzyl 2-O-methyl (2S,5S)-5-butylpyrrolidine-1,2-dicarboxylate?
1-O-benzyl 2-O-methyl (2S,5S)-5-butylpyrrolidine-1,2-dicarboxylate has a molecular weight of 319.40 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-methyl (2S,5S)-5-butylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 135011370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).