(3S)-3-(2,5-dihydropyrrol-1-yl)-N-(4-fluoro-2-prop-2-ynoxyphenyl)pyrrolidine-1-carboxamide

C18H20FN3O2 — CID 98197712

IUPAC(3S)-3-(2,5-dihydropyrrol-1-yl)-N-(4-fluoro-2-prop-2-ynoxyphenyl)pyrrolidine-1-carboxamide
SMILESC#CCOc1cc(F)ccc1NC(=O)N1CC[C@H](N2CC=CC2)C1
InChIInChI=1S/C18H20FN3O2/c1-2-11-24-17-12-14(19)5-6-16(17)20-18(23)22-10-7-15(13-22)21-8-3-4-9-21/h1,3-6,12,15H,7-11,13H2,(H,20,23)/t15-/m0/s1
InChIKeyCLJLQLWOMBOQIG-HNNXBMFYSA-N
MW329.38 g/mol
LogP2.32
Rot. Bonds4

About (3S)-3-(2,5-dihydropyrrol-1-yl)-N-(4-fluoro-2-prop-2-ynoxyphenyl)pyrrolidine-1-carboxamide

(3S)-3-(2,5-dihydropyrrol-1-yl)-N-(4-fluoro-2-prop-2-ynoxyphenyl)pyrrolidine-1-carboxamide (PubChem CID 98197712) has the molecular formula C18H20FN3O2 and a molecular weight of 329.38 g/mol. Its IUPAC name is (3S)-3-(2,5-dihydropyrrol-1-yl)-N-(4-fluoro-2-prop-2-ynoxyphenyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-(2,5-dihydropyrrol-1-yl)-N-(4-fluoro-2-prop-2-ynoxyphenyl)pyrrolidine-1-carboxamide
PubChem CID98197712
Molecular FormulaC18H20FN3O2
Molecular Weight329.38 g/mol
Exact Mass329.15
IUPAC Name(3S)-3-(2,5-dihydropyrrol-1-yl)-N-(4-fluoro-2-prop-2-ynoxyphenyl)pyrrolidine-1-carboxamide
SMILESC#CCOc1cc(F)ccc1NC(=O)N1CC[C@H](N2CC=CC2)C1
InChIInChI=1S/C18H20FN3O2/c1-2-11-24-17-12-14(19)5-6-16(17)20-18(23)22-10-7-15(13-22)21-8-3-4-9-21/h1,3-6,12,15H,7-11,13H2,(H,20,23)/t15-/m0/s1
InChIKeyCLJLQLWOMBOQIG-HNNXBMFYSA-N
XLogP2.32
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-N-(4-fluoro-2-prop-2-ynoxyphenyl)-1,2-dimethylpyrrolidine-3-carboxamide
CID 124847101
N-(4-fluoro-2-prop-2-ynoxyphenyl)-1,2-dimethylpyrrolidine-3-carboxamide
CID 119049400
(3S)-N-(2-ethoxy-4-fluorophenyl)-3-hydroxypyrrolidine-1-carboxamide
CID 111431407
(3S,4S)-3-methoxy-4-methyl-N-(2-prop-2-ynoxyphenyl)piperidine-1-carboxamide
CID 129433516
1-[(2-ethoxy-4-fluorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 122076630
(3R)-N-[3-(difluoromethoxy)-2-methylphenyl]-3-(2,5-dihydropyrrol-1-yl)pyrrolidine-1-carboxamide
CID 98349201
(3S)-3-(piperidin-1-ylmethyl)-N-(2-prop-2-ynoxyphenyl)pyrrolidine-1-carboxamide
CID 99826625
(3S)-1-cyclopropyl-3-(4-fluoro-2-prop-2-ynoxyanilino)pyrrolidin-2-one
CID 96568064
1-(4-fluoro-2-prop-2-ynoxyphenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 111573295
1-(4-fluoro-2-prop-2-ynoxyphenyl)-3-[(3-hydroxycyclohexyl)methyl]urea
CID 111475233
(2S)-N-(2-ethoxy-4-fluorophenyl)-2-methylmorpholine-4-carboxamide
CID 94148395
1-[(4-fluoro-2-propoxyphenyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102573

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2,5-dihydropyrrol-1-yl)-N-(4-fluoro-2-prop-2-ynoxyphenyl)pyrrolidine-1-carboxamide?
The IUPAC name of (3S)-3-(2,5-dihydropyrrol-1-yl)-N-(4-fluoro-2-prop-2-ynoxyphenyl)pyrrolidine-1-carboxamide (CID 98197712) is (3S)-3-(2,5-dihydropyrrol-1-yl)-N-(4-fluoro-2-prop-2-ynoxyphenyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-3-(2,5-dihydropyrrol-1-yl)-N-(4-fluoro-2-prop-2-ynoxyphenyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-3-(2,5-dihydropyrrol-1-yl)-N-(4-fluoro-2-prop-2-ynoxyphenyl)pyrrolidine-1-carboxamide is C#CCOc1cc(F)ccc1NC(=O)N1CC[C@H](N2CC=CC2)C1.
What is the InChIKey of (3S)-3-(2,5-dihydropyrrol-1-yl)-N-(4-fluoro-2-prop-2-ynoxyphenyl)pyrrolidine-1-carboxamide?
The InChIKey is CLJLQLWOMBOQIG-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H20FN3O2/c1-2-11-24-17-12-14(19)5-6-16(17)20-18(23)22-10-7-15(13-22)21-8-3-4-9-21/h1,3-6,12,15H,7-11,13H2,(H,20,23)/t15-/m0/s1.
What are the key properties of (3S)-3-(2,5-dihydropyrrol-1-yl)-N-(4-fluoro-2-prop-2-ynoxyphenyl)pyrrolidine-1-carboxamide?
(3S)-3-(2,5-dihydropyrrol-1-yl)-N-(4-fluoro-2-prop-2-ynoxyphenyl)pyrrolidine-1-carboxamide has a molecular weight of 329.38 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2,5-dihydropyrrol-1-yl)-N-(4-fluoro-2-prop-2-ynoxyphenyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 98197712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).