1-O-benzyl 2-O-methyl (2R)-5-ethoxy-4-prop-2-enylpyrrolidine-1,2-dicarboxylate

C19H25NO5 — CID 135026140

IUPAC1-O-benzyl 2-O-methyl (2R)-5-ethoxy-4-prop-2-enylpyrrolidine-1,2-dicarboxylate
SMILESC=CCC1C[C@H](C(=O)OC)N(C(=O)OCc2ccccc2)C1OCC
InChIInChI=1S/C19H25NO5/c1-4-9-15-12-16(18(21)23-3)20(17(15)24-5-2)19(22)25-13-14-10-7-6-8-11-14/h4,6-8,10-11,15-17H,1,5,9,12-13H2,2-3H3/t15?,16-,17?/m1/s1
InChIKeyOXZRHVJWKCEFFZ-AQFXKWCLSA-N
MW347.41 g/mol
LogP3.13
Rot. Bonds7

About 1-O-benzyl 2-O-methyl (2R)-5-ethoxy-4-prop-2-enylpyrrolidine-1,2-dicarboxylate

1-O-benzyl 2-O-methyl (2R)-5-ethoxy-4-prop-2-enylpyrrolidine-1,2-dicarboxylate (PubChem CID 135026140) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is 1-O-benzyl 2-O-methyl (2R)-5-ethoxy-4-prop-2-enylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-methyl (2R)-5-ethoxy-4-prop-2-enylpyrrolidine-1,2-dicarboxylate
PubChem CID135026140
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Name1-O-benzyl 2-O-methyl (2R)-5-ethoxy-4-prop-2-enylpyrrolidine-1,2-dicarboxylate
SMILESC=CCC1C[C@H](C(=O)OC)N(C(=O)OCc2ccccc2)C1OCC
InChIInChI=1S/C19H25NO5/c1-4-9-15-12-16(18(21)23-3)20(17(15)24-5-2)19(22)25-13-14-10-7-6-8-11-14/h4,6-8,10-11,15-17H,1,5,9,12-13H2,2-3H3/t15?,16-,17?/m1/s1
InChIKeyOXZRHVJWKCEFFZ-AQFXKWCLSA-N
XLogP3.13
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Benzyloxycarbonyl-L-proline
CID 101987
1-Benzyl hydrogen 5-oxopyrrolidine-1,2-dicarboxylate
CID 98960
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
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
2-Benzyl 1-tert-butyl (2S)-5-oxopyrrolidine-1,2-dicarboxylate
CID 8027482
(S)-1-Benzyl 2-methyl pyrrolidine-1,2-dicarboxylate
CID 688168
Benzyl (2R,4R)-4-methyl-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate
CID 10566995
N-Carbobenzyloxy-4-keto-L-proline
CID 11076282

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-methyl (2R)-5-ethoxy-4-prop-2-enylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-methyl (2R)-5-ethoxy-4-prop-2-enylpyrrolidine-1,2-dicarboxylate (CID 135026140) is 1-O-benzyl 2-O-methyl (2R)-5-ethoxy-4-prop-2-enylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-methyl (2R)-5-ethoxy-4-prop-2-enylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-methyl (2R)-5-ethoxy-4-prop-2-enylpyrrolidine-1,2-dicarboxylate is C=CCC1C[C@H](C(=O)OC)N(C(=O)OCc2ccccc2)C1OCC.
What is the InChIKey of 1-O-benzyl 2-O-methyl (2R)-5-ethoxy-4-prop-2-enylpyrrolidine-1,2-dicarboxylate?
The InChIKey is OXZRHVJWKCEFFZ-AQFXKWCLSA-N. The full InChI is InChI=1S/C19H25NO5/c1-4-9-15-12-16(18(21)23-3)20(17(15)24-5-2)19(22)25-13-14-10-7-6-8-11-14/h4,6-8,10-11,15-17H,1,5,9,12-13H2,2-3H3/t15?,16-,17?/m1/s1.
What are the key properties of 1-O-benzyl 2-O-methyl (2R)-5-ethoxy-4-prop-2-enylpyrrolidine-1,2-dicarboxylate?
1-O-benzyl 2-O-methyl (2R)-5-ethoxy-4-prop-2-enylpyrrolidine-1,2-dicarboxylate has a molecular weight of 347.41 g/mol, XLogP of 3.13, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-methyl (2R)-5-ethoxy-4-prop-2-enylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 135026140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).