1-O-benzyl 2-O-methyl (2S)-4-methylidenepyrrolidine-1,2-dicarboxylate

C15H17NO4 — CID 54190049

IUPAC1-O-benzyl 2-O-methyl (2S)-4-methylidenepyrrolidine-1,2-dicarboxylate
SMILESC=C1C[C@@H](C(=O)OC)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C15H17NO4/c1-11-8-13(14(17)19-2)16(9-11)15(18)20-10-12-6-4-3-5-7-12/h3-7,13H,1,8-10H2,2H3/t13-/m0/s1
InChIKeyPHWGPICRKIRWAG-ZDUSSCGKSA-N
MW275.30 g/mol
LogP2.13
Rot. Bonds3

About 1-O-benzyl 2-O-methyl (2S)-4-methylidenepyrrolidine-1,2-dicarboxylate

1-O-benzyl 2-O-methyl (2S)-4-methylidenepyrrolidine-1,2-dicarboxylate (PubChem CID 54190049) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is 1-O-benzyl 2-O-methyl (2S)-4-methylidenepyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-methyl (2S)-4-methylidenepyrrolidine-1,2-dicarboxylate
PubChem CID54190049
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name1-O-benzyl 2-O-methyl (2S)-4-methylidenepyrrolidine-1,2-dicarboxylate
SMILESC=C1C[C@@H](C(=O)OC)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C15H17NO4/c1-11-8-13(14(17)19-2)16(9-11)15(18)20-10-12-6-4-3-5-7-12/h3-7,13H,1,8-10H2,2H3/t13-/m0/s1
InChIKeyPHWGPICRKIRWAG-ZDUSSCGKSA-N
XLogP2.13
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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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
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
(S)-1-N-Cbz-prolinamide
CID 6950961

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-methyl (2S)-4-methylidenepyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-methyl (2S)-4-methylidenepyrrolidine-1,2-dicarboxylate (CID 54190049) is 1-O-benzyl 2-O-methyl (2S)-4-methylidenepyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-methyl (2S)-4-methylidenepyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-methyl (2S)-4-methylidenepyrrolidine-1,2-dicarboxylate is C=C1C[C@@H](C(=O)OC)N(C(=O)OCc2ccccc2)C1.
What is the InChIKey of 1-O-benzyl 2-O-methyl (2S)-4-methylidenepyrrolidine-1,2-dicarboxylate?
The InChIKey is PHWGPICRKIRWAG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H17NO4/c1-11-8-13(14(17)19-2)16(9-11)15(18)20-10-12-6-4-3-5-7-12/h3-7,13H,1,8-10H2,2H3/t13-/m0/s1.
What are the key properties of 1-O-benzyl 2-O-methyl (2S)-4-methylidenepyrrolidine-1,2-dicarboxylate?
1-O-benzyl 2-O-methyl (2S)-4-methylidenepyrrolidine-1,2-dicarboxylate has a molecular weight of 275.30 g/mol, XLogP of 2.13, 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)-4-methylidenepyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 54190049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).