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

C17H21NO4 — CID 54387485

IUPAC1-O-benzyl 2-O-methyl (2R)-2-prop-2-enylpyrrolidine-1,2-dicarboxylate
SMILESC=CC[C@@]1(C(=O)OC)CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C17H21NO4/c1-3-10-17(15(19)21-2)11-7-12-18(17)16(20)22-13-14-8-5-4-6-9-14/h3-6,8-9H,1,7,10-13H2,2H3/t17-/m0/s1
InChIKeyVEGJZLTZKPJEFI-KRWDZBQOSA-N
MW303.36 g/mol
LogP2.91
Rot. Bonds5

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

1-O-benzyl 2-O-methyl (2R)-2-prop-2-enylpyrrolidine-1,2-dicarboxylate (PubChem CID 54387485) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is 1-O-benzyl 2-O-methyl (2R)-2-prop-2-enylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-methyl (2R)-2-prop-2-enylpyrrolidine-1,2-dicarboxylate
PubChem CID54387485
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name1-O-benzyl 2-O-methyl (2R)-2-prop-2-enylpyrrolidine-1,2-dicarboxylate
SMILESC=CC[C@@]1(C(=O)OC)CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C17H21NO4/c1-3-10-17(15(19)21-2)11-7-12-18(17)16(20)22-13-14-8-5-4-6-9-14/h3-6,8-9H,1,7,10-13H2,2H3/t17-/m0/s1
InChIKeyVEGJZLTZKPJEFI-KRWDZBQOSA-N
XLogP2.91
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.91
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
Benzyl 2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 3921011
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
Benzyl 2-{[(2,2-dimethoxyethyl)amino]carbonyl}pyrrolidine-1-carboxylate
CID 5122552

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-methyl (2R)-2-prop-2-enylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-methyl (2R)-2-prop-2-enylpyrrolidine-1,2-dicarboxylate (CID 54387485) is 1-O-benzyl 2-O-methyl (2R)-2-prop-2-enylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-methyl (2R)-2-prop-2-enylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-methyl (2R)-2-prop-2-enylpyrrolidine-1,2-dicarboxylate is C=CC[C@@]1(C(=O)OC)CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 2-O-methyl (2R)-2-prop-2-enylpyrrolidine-1,2-dicarboxylate?
The InChIKey is VEGJZLTZKPJEFI-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H21NO4/c1-3-10-17(15(19)21-2)11-7-12-18(17)16(20)22-13-14-8-5-4-6-9-14/h3-6,8-9H,1,7,10-13H2,2H3/t17-/m0/s1.
What are the key properties of 1-O-benzyl 2-O-methyl (2R)-2-prop-2-enylpyrrolidine-1,2-dicarboxylate?
1-O-benzyl 2-O-methyl (2R)-2-prop-2-enylpyrrolidine-1,2-dicarboxylate has a molecular weight of 303.36 g/mol, XLogP of 2.91, 5 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 (2R)-2-prop-2-enylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 54387485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).