benzyl (2S)-2-[(2S)-2-(2,5-dihydroxypyrrol-1-yl)oxycarbonylpyrrolidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylate

C22H23N3O8 — CID 54046003

IUPACbenzyl (2S)-2-[(2S)-2-(2,5-dihydroxypyrrol-1-yl)oxycarbonylpyrrolidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylate
SMILESO=C(On1c(O)ccc1O)[C@@H]1CCCN1C(=O)[C@@H]1CCC(=O)N1C(=O)OCc1ccccc1
InChIInChI=1S/C22H23N3O8/c26-17-9-8-15(24(17)22(31)32-13-14-5-2-1-3-6-14)20(29)23-12-4-7-16(23)21(30)33-25-18(27)10-11-19(25)28/h1-3,5-6,10-11,15-16,27-28H,4,7-9,12-13H2/t15-,16-/m0/s1
InChIKeyLPQBBLVBDUMOIW-HOTGVXAUSA-N
MW457.44 g/mol
LogP1.17
Rot. Bonds5

About benzyl (2S)-2-[(2S)-2-(2,5-dihydroxypyrrol-1-yl)oxycarbonylpyrrolidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylate

benzyl (2S)-2-[(2S)-2-(2,5-dihydroxypyrrol-1-yl)oxycarbonylpyrrolidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylate (PubChem CID 54046003) has the molecular formula C22H23N3O8 and a molecular weight of 457.44 g/mol. Its IUPAC name is benzyl (2S)-2-[(2S)-2-(2,5-dihydroxypyrrol-1-yl)oxycarbonylpyrrolidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-[(2S)-2-(2,5-dihydroxypyrrol-1-yl)oxycarbonylpyrrolidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylate
PubChem CID54046003
Molecular FormulaC22H23N3O8
Molecular Weight457.44 g/mol
Exact Mass457.15
IUPAC Namebenzyl (2S)-2-[(2S)-2-(2,5-dihydroxypyrrol-1-yl)oxycarbonylpyrrolidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylate
SMILESO=C(On1c(O)ccc1O)[C@@H]1CCCN1C(=O)[C@@H]1CCC(=O)N1C(=O)OCc1ccccc1
InChIInChI=1S/C22H23N3O8/c26-17-9-8-15(24(17)22(31)32-13-14-5-2-1-3-6-14)20(29)23-12-4-7-16(23)21(30)33-25-18(27)10-11-19(25)28/h1-3,5-6,10-11,15-16,27-28H,4,7-9,12-13H2/t15-,16-/m0/s1
InChIKeyLPQBBLVBDUMOIW-HOTGVXAUSA-N
XLogP1.17
TPSA138.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.44
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze benzyl (2S)-2-[(2S)-2-(2,5-dihydroxypyrrol-1-yl)oxycarbonylpyrrolidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylate 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

1-O-benzyl 2-O-(2,5-dihydroxypyrrol-1-yl) (2S)-5-oxopyrrolidine-1,2-dicarboxylate
CID 54546875
1-O-benzyl 2-O-(2,5-dioxopyrrolidin-1-yl) (2S)-pyrrolidine-1,2-dicarboxylate
CID 853482
dibenzyl (2S)-6-oxopiperidine-1,2-dicarboxylate
CID 10642717
(2R)-5-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 688429
methyl (2S)-1-[(2R)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 118687273
methyl (2S)-1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 12859190
1-O-benzyl 2-O-methyl 5-oxopyrrolidine-1,2-dicarboxylate
CID 11196673
benzyl 2-[2-[[1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylate
CID 4528753
(2S)-1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carbothioic S-acid
CID 22853357
1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]azetidine-2-carboxylic acid
CID 14499798
1-hydroxypyrrolidine-2,5-dione;(2R)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 70459908
benzyl (2S)-1-[(2S)-1-(3-phenylpropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 54563213

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[(2S)-2-(2,5-dihydroxypyrrol-1-yl)oxycarbonylpyrrolidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-[(2S)-2-(2,5-dihydroxypyrrol-1-yl)oxycarbonylpyrrolidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylate (CID 54046003) is benzyl (2S)-2-[(2S)-2-(2,5-dihydroxypyrrol-1-yl)oxycarbonylpyrrolidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-[(2S)-2-(2,5-dihydroxypyrrol-1-yl)oxycarbonylpyrrolidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-[(2S)-2-(2,5-dihydroxypyrrol-1-yl)oxycarbonylpyrrolidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylate is O=C(On1c(O)ccc1O)[C@@H]1CCCN1C(=O)[C@@H]1CCC(=O)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[(2S)-2-(2,5-dihydroxypyrrol-1-yl)oxycarbonylpyrrolidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylate?
The InChIKey is LPQBBLVBDUMOIW-HOTGVXAUSA-N. The full InChI is InChI=1S/C22H23N3O8/c26-17-9-8-15(24(17)22(31)32-13-14-5-2-1-3-6-14)20(29)23-12-4-7-16(23)21(30)33-25-18(27)10-11-19(25)28/h1-3,5-6,10-11,15-16,27-28H,4,7-9,12-13H2/t15-,16-/m0/s1.
What are the key properties of benzyl (2S)-2-[(2S)-2-(2,5-dihydroxypyrrol-1-yl)oxycarbonylpyrrolidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylate?
benzyl (2S)-2-[(2S)-2-(2,5-dihydroxypyrrol-1-yl)oxycarbonylpyrrolidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylate has a molecular weight of 457.44 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[(2S)-2-(2,5-dihydroxypyrrol-1-yl)oxycarbonylpyrrolidine-1-carbonyl]-5-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 54046003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).