benzyl (2S)-2-[(E,2R)-5-oxodec-3-en-2-yl]pyrrolidine-1-carboxylate

C22H31NO3 — CID 11002835

IUPACbenzyl (2S)-2-[(E,2R)-5-oxodec-3-en-2-yl]pyrrolidine-1-carboxylate
SMILESCCCCCC(=O)/C=C/[C@@H](C)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C22H31NO3/c1-3-4-6-12-20(24)15-14-18(2)21-13-9-16-23(21)22(25)26-17-19-10-7-5-8-11-19/h5,7-8,10-11,14-15,18,21H,3-4,6,9,12-13,16-17H2,1-2H3/b15-14+/t18-,21+/m1/s1
InChIKeyUQYGXUPAUQMUHX-IRPQCHLDSA-N
MW357.49 g/mol
LogP5.13
Rot. Bonds9

About benzyl (2S)-2-[(E,2R)-5-oxodec-3-en-2-yl]pyrrolidine-1-carboxylate

benzyl (2S)-2-[(E,2R)-5-oxodec-3-en-2-yl]pyrrolidine-1-carboxylate (PubChem CID 11002835) has the molecular formula C22H31NO3 and a molecular weight of 357.49 g/mol. Its IUPAC name is benzyl (2S)-2-[(E,2R)-5-oxodec-3-en-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-[(E,2R)-5-oxodec-3-en-2-yl]pyrrolidine-1-carboxylate
PubChem CID11002835
Molecular FormulaC22H31NO3
Molecular Weight357.49 g/mol
Exact Mass357.23
IUPAC Namebenzyl (2S)-2-[(E,2R)-5-oxodec-3-en-2-yl]pyrrolidine-1-carboxylate
SMILESCCCCCC(=O)/C=C/[C@@H](C)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C22H31NO3/c1-3-4-6-12-20(24)15-14-18(2)21-13-9-16-23(21)22(25)26-17-19-10-7-5-8-11-19/h5,7-8,10-11,14-15,18,21H,3-4,6,9,12-13,16-17H2,1-2H3/b15-14+/t18-,21+/m1/s1
InChIKeyUQYGXUPAUQMUHX-IRPQCHLDSA-N
XLogP5.13
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.49
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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benzyl (2S)-2-(1-bromoethyl)pyrrolidine-1-carboxylate
CID 67770305
benzyl 2-(1-hydroxybutyl)pyrrolidine-1-carboxylate
CID 56976616
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CID 10642227
benzyl (2S)-2-[(E,1R)-1-hydroxy-4-methoxy-4-oxobut-2-enyl]pyrrolidine-1-carboxylate
CID 71512342
benzyl 2-[(E)-hept-1-enyl]pyrrolidine-1-carboxylate
CID 102467264
benzyl (2S)-2-[(2S)-2-aminopropanoyl]pyrrolidine-1-carboxylate
CID 10869549
benzyl (2R)-2-[(2R)-2-hydroxypropyl]pyrrolidine-1-carboxylate
CID 101038867
benzyl (2S)-2-(2-methylpropyl)pyrrolidine-1-carboxylate
CID 58597841
2-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1-phenylmethoxycarbonylpyrrolidin-2-yl)butanoic acid
CID 156633155

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[(E,2R)-5-oxodec-3-en-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-[(E,2R)-5-oxodec-3-en-2-yl]pyrrolidine-1-carboxylate (CID 11002835) is benzyl (2S)-2-[(E,2R)-5-oxodec-3-en-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-[(E,2R)-5-oxodec-3-en-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-[(E,2R)-5-oxodec-3-en-2-yl]pyrrolidine-1-carboxylate is CCCCCC(=O)/C=C/[C@@H](C)[C@@H]1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[(E,2R)-5-oxodec-3-en-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is UQYGXUPAUQMUHX-IRPQCHLDSA-N. The full InChI is InChI=1S/C22H31NO3/c1-3-4-6-12-20(24)15-14-18(2)21-13-9-16-23(21)22(25)26-17-19-10-7-5-8-11-19/h5,7-8,10-11,14-15,18,21H,3-4,6,9,12-13,16-17H2,1-2H3/b15-14+/t18-,21+/m1/s1.
What are the key properties of benzyl (2S)-2-[(E,2R)-5-oxodec-3-en-2-yl]pyrrolidine-1-carboxylate?
benzyl (2S)-2-[(E,2R)-5-oxodec-3-en-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 357.49 g/mol, XLogP of 5.13, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[(E,2R)-5-oxodec-3-en-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 11002835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).