(1-benzoylpyrrolidin-3-yl) octanoate

C19H27NO3 — CID 54214198

IUPAC(1-benzoylpyrrolidin-3-yl) octanoate
SMILESCCCCCCCC(=O)OC1CCN(C(=O)c2ccccc2)C1
InChIInChI=1S/C19H27NO3/c1-2-3-4-5-9-12-18(21)23-17-13-14-20(15-17)19(22)16-10-7-6-8-11-16/h6-8,10-11,17H,2-5,9,12-15H2,1H3
InChIKeyPXZQVUMFFKAUTA-UHFFFAOYSA-N
MW317.43 g/mol
LogP3.80
Rot. Bonds8

About (1-benzoylpyrrolidin-3-yl) octanoate

(1-benzoylpyrrolidin-3-yl) octanoate (PubChem CID 54214198) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is (1-benzoylpyrrolidin-3-yl) octanoate.

Molecular Properties

Compound Name(1-benzoylpyrrolidin-3-yl) octanoate
PubChem CID54214198
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name(1-benzoylpyrrolidin-3-yl) octanoate
SMILESCCCCCCCC(=O)OC1CCN(C(=O)c2ccccc2)C1
InChIInChI=1S/C19H27NO3/c1-2-3-4-5-9-12-18(21)23-17-13-14-20(15-17)19(22)16-10-7-6-8-11-16/h6-8,10-11,17H,2-5,9,12-15H2,1H3
InChIKeyPXZQVUMFFKAUTA-UHFFFAOYSA-N
XLogP3.80
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.80
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

[(3S)-1-[(4-chlorophenyl)carbamoyl]pyrrolidin-3-yl] hexanoate
CID 174927855
nonyl 1-benzoylpiperidine-4-carboxylate
CID 91738796
(1-hydroxypiperidin-4-yl) octanoate
CID 21019115
cyclopropyl decanoate
CID 154321154
[(3S)-1-(6-aminohexanoyl)pyrrolidin-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 134350290
1-benzoyl-N-octylpiperidine-3-carboxamide
CID 70028584
tetrakis(N-decylformamide);[4-(3-methylpyrrolidine-1-carbonyl)phenyl]-(3-methylpyrrolidin-1-yl)methanone
CID 145434379
alumanyl octadecanoate;benzoic acid
CID 174060055
hexadecanoyl benzoate
CID 57040691
(3,4-dimethylpiperidin-1-yl)-phenylmethanone
CID 115871745
octanoyl benzoate
CID 15556056
[(3R)-3-aminopyrrolidin-1-yl]-(4-pentoxyphenyl)methanone
CID 119412519

Frequently Asked Questions

What is the IUPAC name of (1-benzoylpyrrolidin-3-yl) octanoate?
The IUPAC name of (1-benzoylpyrrolidin-3-yl) octanoate (CID 54214198) is (1-benzoylpyrrolidin-3-yl) octanoate.
What is the SMILES notation for (1-benzoylpyrrolidin-3-yl) octanoate?
The canonical SMILES for (1-benzoylpyrrolidin-3-yl) octanoate is CCCCCCCC(=O)OC1CCN(C(=O)c2ccccc2)C1.
What is the InChIKey of (1-benzoylpyrrolidin-3-yl) octanoate?
The InChIKey is PXZQVUMFFKAUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO3/c1-2-3-4-5-9-12-18(21)23-17-13-14-20(15-17)19(22)16-10-7-6-8-11-16/h6-8,10-11,17H,2-5,9,12-15H2,1H3.
What are the key properties of (1-benzoylpyrrolidin-3-yl) octanoate?
(1-benzoylpyrrolidin-3-yl) octanoate has a molecular weight of 317.43 g/mol, XLogP of 3.80, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzoylpyrrolidin-3-yl) octanoate is sourced from PubChem (CID 54214198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).