2-[3-(3-phenylpropoxy)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid

C19H25NO4 — CID 120977041

IUPAC2-[3-(3-phenylpropoxy)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CCC1C(=O)N1CCC(OCCCc2ccccc2)C1
InChIInChI=1S/C19H25NO4/c21-18(16-8-9-17(16)19(22)23)20-11-10-15(13-20)24-12-4-7-14-5-2-1-3-6-14/h1-3,5-6,15-17H,4,7-13H2,(H,22,23)
InChIKeyBNCWWJHSCGBCTO-UHFFFAOYSA-N
MW331.41 g/mol
LogP2.35
Rot. Bonds7

About 2-[3-(3-phenylpropoxy)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid

2-[3-(3-phenylpropoxy)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid (PubChem CID 120977041) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is 2-[3-(3-phenylpropoxy)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2-[3-(3-phenylpropoxy)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid
PubChem CID120977041
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Name2-[3-(3-phenylpropoxy)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CCC1C(=O)N1CCC(OCCCc2ccccc2)C1
InChIInChI=1S/C19H25NO4/c21-18(16-8-9-17(16)19(22)23)20-11-10-15(13-20)24-12-4-7-14-5-2-1-3-6-14/h1-3,5-6,15-17H,4,7-13H2,(H,22,23)
InChIKeyBNCWWJHSCGBCTO-UHFFFAOYSA-N
XLogP2.35
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 52.35
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

furan-2-yl-[3-(3-phenylpropoxy)pyrrolidin-1-yl]methanone
CID 71860926
2-(methylamino)-1-[3-(3-phenylpropoxy)pyrrolidin-1-yl]ethanone
CID 119815560
[(2R)-4-methylmorpholin-2-yl]-[(3S)-3-(3-phenylpropoxy)pyrrolidin-1-yl]methanone
CID 96561473
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-(3-phenylpropoxy)pyrrolidin-1-yl]methanone;hydrochloride
CID 119341886
(1-aminocyclopropyl)-[3-(3-phenylpropoxy)pyrrolidin-1-yl]methanone;hydrochloride
CID 119815537
4-[3-(3-phenylpropoxy)pyrrolidine-1-carbonyl]benzamide
CID 119152144
2-amino-2-phenyl-1-[3-(3-phenylpropoxy)pyrrolidin-1-yl]ethanone
CID 119341905
4-[[[3-(3-phenylpropoxy)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid
CID 122020316
2-[1-(hydroxymethyl)cyclopropyl]-1-[(3S)-3-(3-phenylpropoxy)pyrrolidin-1-yl]ethanone
CID 97015364
furan-3-yl-[3-(3-phenylpropoxy)pyrrolidin-1-yl]methanone
CID 71976252
(3S)-3-(3-phenylpropoxy)-N-pyridin-3-ylpyrrolidine-1-carboxamide
CID 96560292
(1-methoxycyclopentyl)-[3-(3-phenylpropoxy)pyrrolidin-1-yl]methanone
CID 166225739

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-phenylpropoxy)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 2-[3-(3-phenylpropoxy)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid (CID 120977041) is 2-[3-(3-phenylpropoxy)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 2-[3-(3-phenylpropoxy)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 2-[3-(3-phenylpropoxy)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid is O=C(O)C1CCC1C(=O)N1CCC(OCCCc2ccccc2)C1.
What is the InChIKey of 2-[3-(3-phenylpropoxy)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid?
The InChIKey is BNCWWJHSCGBCTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO4/c21-18(16-8-9-17(16)19(22)23)20-11-10-15(13-20)24-12-4-7-14-5-2-1-3-6-14/h1-3,5-6,15-17H,4,7-13H2,(H,22,23).
What are the key properties of 2-[3-(3-phenylpropoxy)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid?
2-[3-(3-phenylpropoxy)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid has a molecular weight of 331.41 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-phenylpropoxy)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 120977041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).