benzyl (2R)-2-but-3-enyl-2-(4-methoxy-2-methylidene-4-oxobutyl)pyrrolidine-1-carboxylate

C22H29NO4 — CID 102174896

IUPACbenzyl (2R)-2-but-3-enyl-2-(4-methoxy-2-methylidene-4-oxobutyl)pyrrolidine-1-carboxylate
SMILESC=CCC[C@]1(CC(=C)CC(=O)OC)CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C22H29NO4/c1-4-5-12-22(16-18(2)15-20(24)26-3)13-9-14-23(22)21(25)27-17-19-10-7-6-8-11-19/h4,6-8,10-11H,1-2,5,9,12-17H2,3H3/t22-/m1/s1
InChIKeyPVHZAHPASVFCLF-JOCHJYFZSA-N
MW371.48 g/mol
LogP4.63
Rot. Bonds9

About benzyl (2R)-2-but-3-enyl-2-(4-methoxy-2-methylidene-4-oxobutyl)pyrrolidine-1-carboxylate

benzyl (2R)-2-but-3-enyl-2-(4-methoxy-2-methylidene-4-oxobutyl)pyrrolidine-1-carboxylate (PubChem CID 102174896) has the molecular formula C22H29NO4 and a molecular weight of 371.48 g/mol. Its IUPAC name is benzyl (2R)-2-but-3-enyl-2-(4-methoxy-2-methylidene-4-oxobutyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R)-2-but-3-enyl-2-(4-methoxy-2-methylidene-4-oxobutyl)pyrrolidine-1-carboxylate
PubChem CID102174896
Molecular FormulaC22H29NO4
Molecular Weight371.48 g/mol
Exact Mass371.21
IUPAC Namebenzyl (2R)-2-but-3-enyl-2-(4-methoxy-2-methylidene-4-oxobutyl)pyrrolidine-1-carboxylate
SMILESC=CCC[C@]1(CC(=C)CC(=O)OC)CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C22H29NO4/c1-4-5-12-22(16-18(2)15-20(24)26-3)13-9-14-23(22)21(25)27-17-19-10-7-6-8-11-19/h4,6-8,10-11H,1-2,5,9,12-17H2,3H3/t22-/m1/s1
InChIKeyPVHZAHPASVFCLF-JOCHJYFZSA-N
XLogP4.63
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 54.63
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

Benzyloxycarbonyl-L-proline
CID 101987
1-benzyl hydrogen (R)-pyrrolidine-1,2-dicarboxylate
CID 111208
(+)-Benzyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate
CID 46866293
N-(Carbobenzyloxy)-DL-proline
CID 232388
(S)-1-Benzyl 2-methyl pyrrolidine-1,2-dicarboxylate
CID 688168
Benzyl 1-acetyl-2-(cyclohexylmethyl)pyrrolidine-2-carboxylate
CID 46884563
Benzyl 1-acetyl-2-(4-methylbenzyl)pyrrolidine-2-carboxylate
CID 46884615
2-Benzyl 1-methyl 2-benzylpyrrolidine-1,2-dicarboxylate
CID 46884738
4-Methylbenzyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate
CID 46884870
benzyl (2R)-1-acetyl-2-benzylpyrrolidine-2-carboxylate
CID 70683687
(R)-1-((Benzyloxy)carbonyl)-2-methylpyrrolidine-2-carboxylic acid
CID 66750957
Benzyl 1-acetyl-2-phenethylpyrrolidine-2-carboxylate
CID 46884561

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-but-3-enyl-2-(4-methoxy-2-methylidene-4-oxobutyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R)-2-but-3-enyl-2-(4-methoxy-2-methylidene-4-oxobutyl)pyrrolidine-1-carboxylate (CID 102174896) is benzyl (2R)-2-but-3-enyl-2-(4-methoxy-2-methylidene-4-oxobutyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R)-2-but-3-enyl-2-(4-methoxy-2-methylidene-4-oxobutyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R)-2-but-3-enyl-2-(4-methoxy-2-methylidene-4-oxobutyl)pyrrolidine-1-carboxylate is C=CCC[C@]1(CC(=C)CC(=O)OC)CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-2-but-3-enyl-2-(4-methoxy-2-methylidene-4-oxobutyl)pyrrolidine-1-carboxylate?
The InChIKey is PVHZAHPASVFCLF-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H29NO4/c1-4-5-12-22(16-18(2)15-20(24)26-3)13-9-14-23(22)21(25)27-17-19-10-7-6-8-11-19/h4,6-8,10-11H,1-2,5,9,12-17H2,3H3/t22-/m1/s1.
What are the key properties of benzyl (2R)-2-but-3-enyl-2-(4-methoxy-2-methylidene-4-oxobutyl)pyrrolidine-1-carboxylate?
benzyl (2R)-2-but-3-enyl-2-(4-methoxy-2-methylidene-4-oxobutyl)pyrrolidine-1-carboxylate has a molecular weight of 371.48 g/mol, XLogP of 4.63, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-but-3-enyl-2-(4-methoxy-2-methylidene-4-oxobutyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 102174896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).