(2S,3R)-N-(4-fluoro-2-prop-2-ynoxyphenyl)-1,2-dimethylpyrrolidine-3-carboxamide

C16H19FN2O2 — CID 124847101

IUPAC(2S,3R)-N-(4-fluoro-2-prop-2-ynoxyphenyl)-1,2-dimethylpyrrolidine-3-carboxamide
SMILESC#CCOc1cc(F)ccc1NC(=O)[C@@H]1CCN(C)[C@H]1C
InChIInChI=1S/C16H19FN2O2/c1-4-9-21-15-10-12(17)5-6-14(15)18-16(20)13-7-8-19(3)11(13)2/h1,5-6,10-11,13H,7-9H2,2-3H3,(H,18,20)/t11-,13+/m0/s1
InChIKeyKCBOJHFFEDGXBX-WCQYABFASA-N
MW290.34 g/mol
LogP2.12
Rot. Bonds4

About (2S,3R)-N-(4-fluoro-2-prop-2-ynoxyphenyl)-1,2-dimethylpyrrolidine-3-carboxamide

(2S,3R)-N-(4-fluoro-2-prop-2-ynoxyphenyl)-1,2-dimethylpyrrolidine-3-carboxamide (PubChem CID 124847101) has the molecular formula C16H19FN2O2 and a molecular weight of 290.34 g/mol. Its IUPAC name is (2S,3R)-N-(4-fluoro-2-prop-2-ynoxyphenyl)-1,2-dimethylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(2S,3R)-N-(4-fluoro-2-prop-2-ynoxyphenyl)-1,2-dimethylpyrrolidine-3-carboxamide
PubChem CID124847101
Molecular FormulaC16H19FN2O2
Molecular Weight290.34 g/mol
Exact Mass290.14
IUPAC Name(2S,3R)-N-(4-fluoro-2-prop-2-ynoxyphenyl)-1,2-dimethylpyrrolidine-3-carboxamide
SMILESC#CCOc1cc(F)ccc1NC(=O)[C@@H]1CCN(C)[C@H]1C
InChIInChI=1S/C16H19FN2O2/c1-4-9-21-15-10-12(17)5-6-14(15)18-16(20)13-7-8-19(3)11(13)2/h1,5-6,10-11,13H,7-9H2,2-3H3,(H,18,20)/t11-,13+/m0/s1
InChIKeyKCBOJHFFEDGXBX-WCQYABFASA-N
XLogP2.12
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-fluoro-2-prop-2-ynoxyphenyl)-1,2-dimethylpyrrolidine-3-carboxamide
CID 119049400
(3S)-3-(2,5-dihydropyrrol-1-yl)-N-(4-fluoro-2-prop-2-ynoxyphenyl)pyrrolidine-1-carboxamide
CID 98197712
N-(2-ethoxy-4-fluorophenyl)-2-methylpyrrolidine-3-carboxamide
CID 79388668
(1S,6S)-6-[(2-ethoxy-4-fluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 94184974
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
(3S)-1-cyclopropyl-3-(4-fluoro-2-prop-2-ynoxyanilino)pyrrolidin-2-one
CID 96568064
N-(2-ethoxy-4-fluorophenyl)-1-(1-methylpiperidine-4-carbonyl)azetidine-3-carboxamide
CID 92633104
cis-(1R,2S)-N-(4-fluoro-2-methoxyphenyl)-2-(4-fluorophenyl)cyclopropane-1-carboxamide
CID 32611358
1-(4-fluoro-2-prop-2-ynoxyphenyl)-3-(1-hydroxypentan-3-yl)urea
CID 111475241
2-[[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 119185192
1-butyl-3-(4-fluoro-2-prop-2-ynoxyphenyl)-1-(2-hydroxyethyl)urea
CID 111475231

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-(4-fluoro-2-prop-2-ynoxyphenyl)-1,2-dimethylpyrrolidine-3-carboxamide?
The IUPAC name of (2S,3R)-N-(4-fluoro-2-prop-2-ynoxyphenyl)-1,2-dimethylpyrrolidine-3-carboxamide (CID 124847101) is (2S,3R)-N-(4-fluoro-2-prop-2-ynoxyphenyl)-1,2-dimethylpyrrolidine-3-carboxamide.
What is the SMILES notation for (2S,3R)-N-(4-fluoro-2-prop-2-ynoxyphenyl)-1,2-dimethylpyrrolidine-3-carboxamide?
The canonical SMILES for (2S,3R)-N-(4-fluoro-2-prop-2-ynoxyphenyl)-1,2-dimethylpyrrolidine-3-carboxamide is C#CCOc1cc(F)ccc1NC(=O)[C@@H]1CCN(C)[C@H]1C.
What is the InChIKey of (2S,3R)-N-(4-fluoro-2-prop-2-ynoxyphenyl)-1,2-dimethylpyrrolidine-3-carboxamide?
The InChIKey is KCBOJHFFEDGXBX-WCQYABFASA-N. The full InChI is InChI=1S/C16H19FN2O2/c1-4-9-21-15-10-12(17)5-6-14(15)18-16(20)13-7-8-19(3)11(13)2/h1,5-6,10-11,13H,7-9H2,2-3H3,(H,18,20)/t11-,13+/m0/s1.
What are the key properties of (2S,3R)-N-(4-fluoro-2-prop-2-ynoxyphenyl)-1,2-dimethylpyrrolidine-3-carboxamide?
(2S,3R)-N-(4-fluoro-2-prop-2-ynoxyphenyl)-1,2-dimethylpyrrolidine-3-carboxamide has a molecular weight of 290.34 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-(4-fluoro-2-prop-2-ynoxyphenyl)-1,2-dimethylpyrrolidine-3-carboxamide is sourced from PubChem (CID 124847101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).