benzyl 2-(3-oxodecyl)pyrrolidine-1-carboxylate

C22H33NO3 — CID 10642227

IUPACbenzyl 2-(3-oxodecyl)pyrrolidine-1-carboxylate
SMILESCCCCCCCC(=O)CCC1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C22H33NO3/c1-2-3-4-5-9-14-21(24)16-15-20-13-10-17-23(20)22(25)26-18-19-11-7-6-8-12-19/h6-8,11-12,20H,2-5,9-10,13-18H2,1H3
InChIKeyUDCCFAUAXABFTD-UHFFFAOYSA-N
MW359.51 g/mol
LogP5.50
Rot. Bonds11

About benzyl 2-(3-oxodecyl)pyrrolidine-1-carboxylate

benzyl 2-(3-oxodecyl)pyrrolidine-1-carboxylate (PubChem CID 10642227) has the molecular formula C22H33NO3 and a molecular weight of 359.51 g/mol. Its IUPAC name is benzyl 2-(3-oxodecyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(3-oxodecyl)pyrrolidine-1-carboxylate
PubChem CID10642227
Molecular FormulaC22H33NO3
Molecular Weight359.51 g/mol
Exact Mass359.25
IUPAC Namebenzyl 2-(3-oxodecyl)pyrrolidine-1-carboxylate
SMILESCCCCCCCC(=O)CCC1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C22H33NO3/c1-2-3-4-5-9-14-21(24)16-15-20-13-10-17-23(20)22(25)26-18-19-11-7-6-8-12-19/h6-8,11-12,20H,2-5,9-10,13-18H2,1H3
InChIKeyUDCCFAUAXABFTD-UHFFFAOYSA-N
XLogP5.50
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.51
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-(2-oxoheptyl)pyrrolidine-1-carboxylate
CID 11012572
benzyl (2R)-2-(4-oxoheptyl)pyrrolidine-1-carboxylate
CID 11834092
benzyl 2-(3-hydroxypentyl)pyrrolidine-1-carboxylate
CID 10493800
benzyl 2-(2-iodoethyl)piperidine-1-carboxylate
CID 138375665
benzyl 2-(sulfanylmethyl)piperidine-1-carboxylate
CID 171314813
benzyl (2R)-2-[(2R)-2-hydroxypropyl]pyrrolidine-1-carboxylate
CID 101038867
benzyl (2S)-2-(2-methylpropyl)pyrrolidine-1-carboxylate
CID 58597841
benzyl (2S)-2-[(E,2R)-5-oxodec-3-en-2-yl]pyrrolidine-1-carboxylate
CID 11002835
benzyl 2-[(E)-hept-1-enyl]pyrrolidine-1-carboxylate
CID 102467264
benzyl (2S)-2-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate
CID 86319274
benzyl 2-[(4-methylphenyl)methyl]piperidine-1-carboxylate
CID 101478635
benzyl (2S)-2-[3-(cyclopropylamino)propyl]piperidine-1-carboxylate
CID 97169075

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(3-oxodecyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-(3-oxodecyl)pyrrolidine-1-carboxylate (CID 10642227) is benzyl 2-(3-oxodecyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-(3-oxodecyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-(3-oxodecyl)pyrrolidine-1-carboxylate is CCCCCCCC(=O)CCC1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-(3-oxodecyl)pyrrolidine-1-carboxylate?
The InChIKey is UDCCFAUAXABFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO3/c1-2-3-4-5-9-14-21(24)16-15-20-13-10-17-23(20)22(25)26-18-19-11-7-6-8-12-19/h6-8,11-12,20H,2-5,9-10,13-18H2,1H3.
What are the key properties of benzyl 2-(3-oxodecyl)pyrrolidine-1-carboxylate?
benzyl 2-(3-oxodecyl)pyrrolidine-1-carboxylate has a molecular weight of 359.51 g/mol, XLogP of 5.50, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(3-oxodecyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 10642227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).