(6R)-6-ethyl-7-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octane-4-carbonyl fluoride

C14H21F2N3O2 — CID 153302172

IUPAC(6R)-6-ethyl-7-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octane-4-carbonyl fluoride
SMILESCC[C@@H]1CN(C(=O)F)C2(CC2)CN1C(=O)[C@@H]1C[C@@H](F)CN1
InChIInChI=1S/C14H21F2N3O2/c1-2-10-7-19(13(16)21)14(3-4-14)8-18(10)12(20)11-5-9(15)6-17-11/h9-11,17H,2-8H2,1H3/t9-,10-,11+/m1/s1
InChIKeyJXSDBVSOFRUCLQ-MXWKQRLJSA-N
MW301.34 g/mol
LogP1.23
Rot. Bonds2

About (6R)-6-ethyl-7-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octane-4-carbonyl fluoride

(6R)-6-ethyl-7-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octane-4-carbonyl fluoride (PubChem CID 153302172) has the molecular formula C14H21F2N3O2 and a molecular weight of 301.34 g/mol. Its IUPAC name is (6R)-6-ethyl-7-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octane-4-carbonyl fluoride.

Molecular Properties

Compound Name(6R)-6-ethyl-7-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octane-4-carbonyl fluoride
PubChem CID153302172
Molecular FormulaC14H21F2N3O2
Molecular Weight301.34 g/mol
Exact Mass301.16
IUPAC Name(6R)-6-ethyl-7-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octane-4-carbonyl fluoride
SMILESCC[C@@H]1CN(C(=O)F)C2(CC2)CN1C(=O)[C@@H]1C[C@@H](F)CN1
InChIInChI=1S/C14H21F2N3O2/c1-2-10-7-19(13(16)21)14(3-4-14)8-18(10)12(20)11-5-9(15)6-17-11/h9-11,17H,2-8H2,1H3/t9-,10-,11+/m1/s1
InChIKeyJXSDBVSOFRUCLQ-MXWKQRLJSA-N
XLogP1.23
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trifluoro-1-[(6R)-6-(fluoromethyl)-7-[(2R,4R)-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]ethanone;hydrochloride
CID 87396031
tert-butyl (2S,4R)-2-[(6R)-6-ethyl-4-(2,2,2-trifluoroacetyl)-4,7-diazaspiro[2.5]octane-7-carbonyl]-4-fluoropyrrolidine-1-carboxylate;1-[(6R)-6-ethyl-7-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]-2,2,2-trifluoroethanone;(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 158237337
(6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octane-4-carboxylic acid
CID 89451748
1-[(6S)-6-ethyl-7-[(2R,5R)-5-methylpyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]-2,2,2-trifluoroethanone
CID 87252780
1-[(6R)-6-ethyl-7-[(2S,5R)-5-methylpyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octan-4-yl]-2,2,2-trifluoroethanone
CID 87252930
(2S,4R)-N-(2-ethylcyclopropyl)-4-fluoropyrrolidine-2-carboxamide;hydrochloride
CID 130992352
[(2R,4S)-4-fluoropyrrolidin-2-yl]-piperazin-1-ylmethanone
CID 130978967
1-(4-fluoropyrrolidin-2-yl)-2-methylbutan-1-one
CID 90709568
[(2R)-azetidin-2-yl]-(2-ethyl-4-methylpyrrolidin-1-yl)methanone;hydrochloride
CID 130747829
(2S,4R)-4-fluoro-N-propylpyrrolidine-2-carboxamide
CID 129321630
(2R,4S)-4-fluoro-N,N-dimethylpyrrolidine-2-carboxamide
CID 67428867
(5-ethyl-2-methylmorpholin-4-yl)-(4-methoxypyrrolidin-2-yl)methanone
CID 61214758

Frequently Asked Questions

What is the IUPAC name of (6R)-6-ethyl-7-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octane-4-carbonyl fluoride?
The IUPAC name of (6R)-6-ethyl-7-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octane-4-carbonyl fluoride (CID 153302172) is (6R)-6-ethyl-7-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octane-4-carbonyl fluoride.
What is the SMILES notation for (6R)-6-ethyl-7-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octane-4-carbonyl fluoride?
The canonical SMILES for (6R)-6-ethyl-7-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octane-4-carbonyl fluoride is CC[C@@H]1CN(C(=O)F)C2(CC2)CN1C(=O)[C@@H]1C[C@@H](F)CN1.
What is the InChIKey of (6R)-6-ethyl-7-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octane-4-carbonyl fluoride?
The InChIKey is JXSDBVSOFRUCLQ-MXWKQRLJSA-N. The full InChI is InChI=1S/C14H21F2N3O2/c1-2-10-7-19(13(16)21)14(3-4-14)8-18(10)12(20)11-5-9(15)6-17-11/h9-11,17H,2-8H2,1H3/t9-,10-,11+/m1/s1.
What are the key properties of (6R)-6-ethyl-7-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octane-4-carbonyl fluoride?
(6R)-6-ethyl-7-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octane-4-carbonyl fluoride has a molecular weight of 301.34 g/mol, XLogP of 1.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-ethyl-7-[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]-4,7-diazaspiro[2.5]octane-4-carbonyl fluoride is sourced from PubChem (CID 153302172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).