heptyl (2S)-5-oxopyrrolidine-2-carboxylate

C12H21NO3 — CID 22840773

IUPACheptyl (2S)-5-oxopyrrolidine-2-carboxylate
SMILESCCCCCCCOC(=O)[C@@H]1CCC(=O)N1
InChIInChI=1S/C12H21NO3/c1-2-3-4-5-6-9-16-12(15)10-7-8-11(14)13-10/h10H,2-9H2,1H3,(H,13,14)/t10-/m0/s1
InChIKeyOUGJWOSKKWKWRF-JTQLQIEISA-N
MW227.30 g/mol
LogP1.78
Rot. Bonds7

About heptyl (2S)-5-oxopyrrolidine-2-carboxylate

heptyl (2S)-5-oxopyrrolidine-2-carboxylate (PubChem CID 22840773) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is heptyl (2S)-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameheptyl (2S)-5-oxopyrrolidine-2-carboxylate
PubChem CID22840773
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Nameheptyl (2S)-5-oxopyrrolidine-2-carboxylate
SMILESCCCCCCCOC(=O)[C@@H]1CCC(=O)N1
InChIInChI=1S/C12H21NO3/c1-2-3-4-5-6-9-16-12(15)10-7-8-11(14)13-10/h10H,2-9H2,1H3,(H,13,14)/t10-/m0/s1
InChIKeyOUGJWOSKKWKWRF-JTQLQIEISA-N
XLogP1.78
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tridecyl 5-oxopyrrolidine-2-carboxylate
CID 21282539
nonyl (2S)-5-oxopyrrolidine-2-carboxylate;octyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 160824087
decyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 22839298
undecyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 22840771
octyl 5-oxopyrrolidine-2-carboxylate
CID 3861700
[(E)-docos-5-enyl] (2S)-5-oxopyrrolidine-2-carboxylate
CID 101316391
[(E)-icos-13-enyl] (2S)-5-oxopyrrolidine-2-carboxylate
CID 101316360
[(E)-icos-15-enyl] (2S)-5-oxopyrrolidine-2-carboxylate
CID 101316362
[(E)-octadec-13-enyl] (2S)-5-oxopyrrolidine-2-carboxylate
CID 101316325
[(E)-heptadec-4-enyl] (2S)-5-oxopyrrolidine-2-carboxylate
CID 101316300
dodec-4-enyl 5-oxopyrrolidine-2-carboxylate
CID 54310803
docosyl (2S)-4-oxoazetidine-2-carboxylate
CID 100921678

Frequently Asked Questions

What is the IUPAC name of heptyl (2S)-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of heptyl (2S)-5-oxopyrrolidine-2-carboxylate (CID 22840773) is heptyl (2S)-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for heptyl (2S)-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for heptyl (2S)-5-oxopyrrolidine-2-carboxylate is CCCCCCCOC(=O)[C@@H]1CCC(=O)N1.
What is the InChIKey of heptyl (2S)-5-oxopyrrolidine-2-carboxylate?
The InChIKey is OUGJWOSKKWKWRF-JTQLQIEISA-N. The full InChI is InChI=1S/C12H21NO3/c1-2-3-4-5-6-9-16-12(15)10-7-8-11(14)13-10/h10H,2-9H2,1H3,(H,13,14)/t10-/m0/s1.
What are the key properties of heptyl (2S)-5-oxopyrrolidine-2-carboxylate?
heptyl (2S)-5-oxopyrrolidine-2-carboxylate has a molecular weight of 227.30 g/mol, XLogP of 1.78, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl (2S)-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 22840773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).