3-ethyl-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid

C12H19F2NO4 — CID 91811035

IUPAC3-ethyl-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CN(C(=O)OC(C)(C)C)CC1(F)F
InChIInChI=1S/C12H19F2NO4/c1-5-11(8(16)17)6-15(7-12(11,13)14)9(18)19-10(2,3)4/h5-7H2,1-4H3,(H,16,17)
InChIKeyJETCQVHPYUIJEE-UHFFFAOYSA-N
MW279.28 g/mol
LogP2.35
Rot. Bonds2

About 3-ethyl-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid

3-ethyl-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 91811035) has the molecular formula C12H19F2NO4 and a molecular weight of 279.28 g/mol. Its IUPAC name is 3-ethyl-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
PubChem CID91811035
Molecular FormulaC12H19F2NO4
Molecular Weight279.28 g/mol
Exact Mass279.13
IUPAC Name3-ethyl-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CN(C(=O)OC(C)(C)C)CC1(F)F
InChIInChI=1S/C12H19F2NO4/c1-5-11(8(16)17)6-15(7-12(11,13)14)9(18)19-10(2,3)4/h5-7H2,1-4H3,(H,16,17)
InChIKeyJETCQVHPYUIJEE-UHFFFAOYSA-N
XLogP2.35
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-((Tert-butoxy)carbonyl)-4-(trifluoromethyl)piperidine-4-carboxylic acid
CID 17983139
1-[(Tert-butoxy)carbonyl]-2-methylpyrrolidine-3-carboxylic acid
CID 23079912
1-[(Tert-butoxy)carbonyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 47003601
1-((Tert-butoxy)carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 53255455
rac-(3R,4R)-1-[(tert-butoxy)carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 54593281
1-(1,1-Dimethylethyl) 3-(fluoromethyl)-1,3-pyrrolidinedicarboxylate
CID 59556108
1-((Tert-butoxy)carbonyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 63140943
1-[(Tert-butoxy)carbonyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63709244
(2S,3S)-1-(tert-butoxycarbonyl)-2-methylpyrrolidine-3-carboxylic acid
CID 68713817
rac-(3R,4S)-1-[(tert-butoxy)carbonyl]-4-fluoropyrrolidine-3-carboxylic acid
CID 71743152
1-[(Tert-butoxy)carbonyl]-3-(prop-2-yn-1-yl)pyrrolidine-3-carboxylic acid
CID 79421149
1-((Tert-butoxy)carbonyl)-4-(difluoromethyl)piperidine-4-carboxylic acid
CID 84811550

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-ethyl-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid (CID 91811035) is 3-ethyl-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-ethyl-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-ethyl-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid is CCC1(C(=O)O)CN(C(=O)OC(C)(C)C)CC1(F)F.
What is the InChIKey of 3-ethyl-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is JETCQVHPYUIJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2NO4/c1-5-11(8(16)17)6-15(7-12(11,13)14)9(18)19-10(2,3)4/h5-7H2,1-4H3,(H,16,17).
What are the key properties of 3-ethyl-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
3-ethyl-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 279.28 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 91811035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).