1-[3-fluoro-3-[(3S)-3-phenylmethoxypyrrolidine-1-carbonyl]pyrrolidin-1-yl]prop-2-en-1-one

C19H23FN2O3 — CID 172889159

IUPAC1-[3-fluoro-3-[(3S)-3-phenylmethoxypyrrolidine-1-carbonyl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(F)(C(=O)N2CC[C@H](OCc3ccccc3)C2)C1
InChIInChI=1S/C19H23FN2O3/c1-2-17(23)22-11-9-19(20,14-22)18(24)21-10-8-16(12-21)25-13-15-6-4-3-5-7-15/h2-7,16H,1,8-14H2/t16-,19?/m0/s1
InChIKeyQJUMMXQZLBATSF-UCFFOFKASA-N
MW346.40 g/mol
LogP1.93
Rot. Bonds5

About 1-[3-fluoro-3-[(3S)-3-phenylmethoxypyrrolidine-1-carbonyl]pyrrolidin-1-yl]prop-2-en-1-one

1-[3-fluoro-3-[(3S)-3-phenylmethoxypyrrolidine-1-carbonyl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 172889159) has the molecular formula C19H23FN2O3 and a molecular weight of 346.40 g/mol. Its IUPAC name is 1-[3-fluoro-3-[(3S)-3-phenylmethoxypyrrolidine-1-carbonyl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-fluoro-3-[(3S)-3-phenylmethoxypyrrolidine-1-carbonyl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID172889159
Molecular FormulaC19H23FN2O3
Molecular Weight346.40 g/mol
Exact Mass346.17
IUPAC Name1-[3-fluoro-3-[(3S)-3-phenylmethoxypyrrolidine-1-carbonyl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(F)(C(=O)N2CC[C@H](OCc3ccccc3)C2)C1
InChIInChI=1S/C19H23FN2O3/c1-2-17(23)22-11-9-19(20,14-22)18(24)21-10-8-16(12-21)25-13-15-6-4-3-5-7-15/h2-7,16H,1,8-14H2/t16-,19?/m0/s1
InChIKeyQJUMMXQZLBATSF-UCFFOFKASA-N
XLogP1.93
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[3-fluoro-3-[(3S)-3-phenylmethoxypyrrolidine-1-carbonyl]pyrrolidin-1-yl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-[(4-ethynylphenyl)methoxy]pyrrolidin-1-yl]prop-2-en-1-one
CID 166100960
(3S)-N-(2-methylpropyl)-3-phenylmethoxypyrrolidine-1-carboxamide
CID 164638463
benzyl 3-phenylmethoxyazetidine-1-carboxylate;ethane
CID 143474656
benzyl (3R)-3-(cyclopropylmethoxy)pyrrolidine-1-carboxylate
CID 129379459
4-phenylmethoxyazepane-1-carboxylic acid
CID 77320736
1H-pyrazole;1-[3-[[3-(trifluoromethyl)phenyl]methoxy]pyrrolidin-1-yl]prop-2-en-1-one
CID 166101058
2-(4-hydroxyphenyl)-1-(4-phenylmethoxypiperidin-1-yl)ethanone
CID 78828531
benzyl 4-[(1-hydroxycyclopropyl)methoxy]piperidine-1-carboxylate
CID 129278212
tert-butyl 3-[(4-phenylphenyl)methoxy]pyrrolidine-1-carboxylate
CID 68530859
1,2-oxazol-3-yl-(3-phenylmethoxypyrrolidin-1-yl)methanone
CID 167761394
N-methyl-4-phenylmethoxypiperidine-1-carboxamide
CID 131216132
(4-aminophenyl)-(4-phenylmethoxypiperidin-1-yl)methanone
CID 119697040

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-3-[(3S)-3-phenylmethoxypyrrolidine-1-carbonyl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-fluoro-3-[(3S)-3-phenylmethoxypyrrolidine-1-carbonyl]pyrrolidin-1-yl]prop-2-en-1-one (CID 172889159) is 1-[3-fluoro-3-[(3S)-3-phenylmethoxypyrrolidine-1-carbonyl]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-fluoro-3-[(3S)-3-phenylmethoxypyrrolidine-1-carbonyl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-fluoro-3-[(3S)-3-phenylmethoxypyrrolidine-1-carbonyl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(F)(C(=O)N2CC[C@H](OCc3ccccc3)C2)C1.
What is the InChIKey of 1-[3-fluoro-3-[(3S)-3-phenylmethoxypyrrolidine-1-carbonyl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is QJUMMXQZLBATSF-UCFFOFKASA-N. The full InChI is InChI=1S/C19H23FN2O3/c1-2-17(23)22-11-9-19(20,14-22)18(24)21-10-8-16(12-21)25-13-15-6-4-3-5-7-15/h2-7,16H,1,8-14H2/t16-,19?/m0/s1.
What are the key properties of 1-[3-fluoro-3-[(3S)-3-phenylmethoxypyrrolidine-1-carbonyl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[3-fluoro-3-[(3S)-3-phenylmethoxypyrrolidine-1-carbonyl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 346.40 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-3-[(3S)-3-phenylmethoxypyrrolidine-1-carbonyl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 172889159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).