4-phenylbutyl (2S)-5-oxopyrrolidine-2-carboxylate

C15H19NO3 — CID 57351422

IUPAC4-phenylbutyl (2S)-5-oxopyrrolidine-2-carboxylate
SMILESO=C1CC[C@@H](C(=O)OCCCCc2ccccc2)N1
InChIInChI=1S/C15H19NO3/c17-14-10-9-13(16-14)15(18)19-11-5-4-8-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2,(H,16,17)/t13-/m0/s1
InChIKeyLJTCEFYINQOTMA-ZDUSSCGKSA-N
MW261.32 g/mol
LogP1.83
Rot. Bonds6

About 4-phenylbutyl (2S)-5-oxopyrrolidine-2-carboxylate

4-phenylbutyl (2S)-5-oxopyrrolidine-2-carboxylate (PubChem CID 57351422) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 4-phenylbutyl (2S)-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Name4-phenylbutyl (2S)-5-oxopyrrolidine-2-carboxylate
PubChem CID57351422
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name4-phenylbutyl (2S)-5-oxopyrrolidine-2-carboxylate
SMILESO=C1CC[C@@H](C(=O)OCCCCc2ccccc2)N1
InChIInChI=1S/C15H19NO3/c17-14-10-9-13(16-14)15(18)19-11-5-4-8-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2,(H,16,17)/t13-/m0/s1
InChIKeyLJTCEFYINQOTMA-ZDUSSCGKSA-N
XLogP1.83
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.83
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

(4-oxo-4-phenylmethoxybutyl) 5-oxopyrrolidine-2-carboxylate
CID 126720960
bis(3-phenylpropyl) cyclohexane-1,4-dicarboxylate
CID 71382772
2-methoxyethyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 156790382
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
heptyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 22840773
octyl 5-oxopyrrolidine-2-carboxylate
CID 3861700
bis(5-phenylpentyl) cyclohexane-1,2-dicarboxylate
CID 174219135
[2-[benzyl(ethyl)amino]-2-oxoethyl] (2R)-5-oxopyrrolidine-2-carboxylate
CID 2388907
[(2S)-5-oxopyrrolidine-2-carbonyl]oxymethyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 66848985

Frequently Asked Questions

What is the IUPAC name of 4-phenylbutyl (2S)-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of 4-phenylbutyl (2S)-5-oxopyrrolidine-2-carboxylate (CID 57351422) is 4-phenylbutyl (2S)-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for 4-phenylbutyl (2S)-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for 4-phenylbutyl (2S)-5-oxopyrrolidine-2-carboxylate is O=C1CC[C@@H](C(=O)OCCCCc2ccccc2)N1.
What is the InChIKey of 4-phenylbutyl (2S)-5-oxopyrrolidine-2-carboxylate?
The InChIKey is LJTCEFYINQOTMA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H19NO3/c17-14-10-9-13(16-14)15(18)19-11-5-4-8-12-6-2-1-3-7-12/h1-3,6-7,13H,4-5,8-11H2,(H,16,17)/t13-/m0/s1.
What are the key properties of 4-phenylbutyl (2S)-5-oxopyrrolidine-2-carboxylate?
4-phenylbutyl (2S)-5-oxopyrrolidine-2-carboxylate has a molecular weight of 261.32 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylbutyl (2S)-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 57351422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).