1-O-benzyl 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate

C14H17NO4 — CID 688168

IUPAC1-O-benzyl 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C14H17NO4/c1-18-13(16)12-8-5-9-15(12)14(17)19-10-11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10H2,1H3/t12-/m0/s1
InChIKeyBLQYEDXWEDWCNJ-LBPRGKRZSA-N
MW263.29 g/mol
LogP1.96
Rot. Bonds3

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

1-O-benzyl 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate (PubChem CID 688168) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 1-O-benzyl 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate
PubChem CID688168
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name1-O-benzyl 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C14H17NO4/c1-18-13(16)12-8-5-9-15(12)14(17)19-10-11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10H2,1H3/t12-/m0/s1
InChIKeyBLQYEDXWEDWCNJ-LBPRGKRZSA-N
XLogP1.96
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Z-Pro-Prolinal
CID 122623
Benzyloxycarbonyl-L-proline
CID 101987
1-Benzyl hydrogen 5-oxopyrrolidine-1,2-dicarboxylate
CID 98960
Benzyl (S)-(-)-2-(1-pyrrolidinylcarbonyl)-1-pyrrolidinecarboxylate
CID 688304
(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-(3,3-Dimethyl-2-oxo-butyryl)-pyrrolidine-2-carboxylic acid 3-phenyl-propyl ester
CID 44365151
Carbobenzyloxyglycylglycyl-L-proline benzyl ester
CID 297813
1-benzyl hydrogen (R)-pyrrolidine-1,2-dicarboxylate
CID 111208
benzyl L-prolinate hydrochloride
CID 3084256
1-Carbobenzoxy-2-piperidinecarboxylic Acid
CID 4431026
Z-D-Prolinol
CID 5314177

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate (CID 688168) is 1-O-benzyl 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate?
The InChIKey is BLQYEDXWEDWCNJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H17NO4/c1-18-13(16)12-8-5-9-15(12)14(17)19-10-11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10H2,1H3/t12-/m0/s1.
What are the key properties of 1-O-benzyl 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate?
1-O-benzyl 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate has a molecular weight of 263.29 g/mol, XLogP of 1.96, 3 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)-pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 688168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).