(3R)-4-benzyl-3-tetradecanoylpyrrolidin-2-one

C25H39NO2 — CID 156771960

IUPAC(3R)-4-benzyl-3-tetradecanoylpyrrolidin-2-one
SMILESCCCCCCCCCCCCCC(=O)[C@@H]1C(=O)NCC1Cc1ccccc1
InChIInChI=1S/C25H39NO2/c1-2-3-4-5-6-7-8-9-10-11-15-18-23(27)24-22(20-26-25(24)28)19-21-16-13-12-14-17-21/h12-14,16-17,22,24H,2-11,15,18-20H2,1H3,(H,26,28)/t22?,24-/m1/s1
InChIKeyIHANIVKITMCOFR-SYIFMXBLSA-N
MW385.59 g/mol
LogP5.86
Rot. Bonds15

About (3R)-4-benzyl-3-tetradecanoylpyrrolidin-2-one

(3R)-4-benzyl-3-tetradecanoylpyrrolidin-2-one (PubChem CID 156771960) has the molecular formula C25H39NO2 and a molecular weight of 385.59 g/mol. Its IUPAC name is (3R)-4-benzyl-3-tetradecanoylpyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-4-benzyl-3-tetradecanoylpyrrolidin-2-one
PubChem CID156771960
Molecular FormulaC25H39NO2
Molecular Weight385.59 g/mol
Exact Mass385.30
IUPAC Name(3R)-4-benzyl-3-tetradecanoylpyrrolidin-2-one
SMILESCCCCCCCCCCCCCC(=O)[C@@H]1C(=O)NCC1Cc1ccccc1
InChIInChI=1S/C25H39NO2/c1-2-3-4-5-6-7-8-9-10-11-15-18-23(27)24-22(20-26-25(24)28)19-21-16-13-12-14-17-21/h12-14,16-17,22,24H,2-11,15,18-20H2,1H3,(H,26,28)/t22?,24-/m1/s1
InChIKeyIHANIVKITMCOFR-SYIFMXBLSA-N
XLogP5.86
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.59
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-benzyl-3-[2-(2-methoxyphenyl)acetyl]pyrrolidin-2-one
CID 141443345
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CID 86810390
(3R)-4-benzyl-3-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]pyrrolidin-2-one
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(4R)-4-benzyl-3-undecanoyl-1,3-oxazolidin-2-one
CID 71349223
(4R)-4-benzyl-3-octanoyl-1,3-oxazolidin-2-one
CID 10286343
ethyl (3S)-2-oxo-4-phenylpyrrolidine-3-carboxylate
CID 118038022
pentadecanoic acid;3-phenylpropylbenzene
CID 158688900
(4R,6R)-4-benzyl-6-dodecyl-1-hydroxypiperidin-2-one
CID 54360295
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CID 91699920
1-O-decyl 10-O-(3-phenylpropyl) decanedioate
CID 91710196

Frequently Asked Questions

What is the IUPAC name of (3R)-4-benzyl-3-tetradecanoylpyrrolidin-2-one?
The IUPAC name of (3R)-4-benzyl-3-tetradecanoylpyrrolidin-2-one (CID 156771960) is (3R)-4-benzyl-3-tetradecanoylpyrrolidin-2-one.
What is the SMILES notation for (3R)-4-benzyl-3-tetradecanoylpyrrolidin-2-one?
The canonical SMILES for (3R)-4-benzyl-3-tetradecanoylpyrrolidin-2-one is CCCCCCCCCCCCCC(=O)[C@@H]1C(=O)NCC1Cc1ccccc1.
What is the InChIKey of (3R)-4-benzyl-3-tetradecanoylpyrrolidin-2-one?
The InChIKey is IHANIVKITMCOFR-SYIFMXBLSA-N. The full InChI is InChI=1S/C25H39NO2/c1-2-3-4-5-6-7-8-9-10-11-15-18-23(27)24-22(20-26-25(24)28)19-21-16-13-12-14-17-21/h12-14,16-17,22,24H,2-11,15,18-20H2,1H3,(H,26,28)/t22?,24-/m1/s1.
What are the key properties of (3R)-4-benzyl-3-tetradecanoylpyrrolidin-2-one?
(3R)-4-benzyl-3-tetradecanoylpyrrolidin-2-one has a molecular weight of 385.59 g/mol, XLogP of 5.86, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-benzyl-3-tetradecanoylpyrrolidin-2-one is sourced from PubChem (CID 156771960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).