4-(difluoromethyl)-1-(2-methylbutan-2-yloxycarbonyl)pyrrolidine-2-carboxylic acid

C12H19F2NO4 — CID 67300260

IUPAC4-(difluoromethyl)-1-(2-methylbutan-2-yloxycarbonyl)pyrrolidine-2-carboxylic acid
SMILESCCC(C)(C)OC(=O)N1CC(C(F)F)CC1C(=O)O
InChIInChI=1S/C12H19F2NO4/c1-4-12(2,3)19-11(18)15-6-7(9(13)14)5-8(15)10(16)17/h7-9H,4-6H2,1-3H3,(H,16,17)
InChIKeyIBTDVSCFIJCOEV-UHFFFAOYSA-N
MW279.28 g/mol
LogP2.35
Rot. Bonds4

About 4-(difluoromethyl)-1-(2-methylbutan-2-yloxycarbonyl)pyrrolidine-2-carboxylic acid

4-(difluoromethyl)-1-(2-methylbutan-2-yloxycarbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 67300260) has the molecular formula C12H19F2NO4 and a molecular weight of 279.28 g/mol. Its IUPAC name is 4-(difluoromethyl)-1-(2-methylbutan-2-yloxycarbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-(difluoromethyl)-1-(2-methylbutan-2-yloxycarbonyl)pyrrolidine-2-carboxylic acid
PubChem CID67300260
Molecular FormulaC12H19F2NO4
Molecular Weight279.28 g/mol
Exact Mass279.13
IUPAC Name4-(difluoromethyl)-1-(2-methylbutan-2-yloxycarbonyl)pyrrolidine-2-carboxylic acid
SMILESCCC(C)(C)OC(=O)N1CC(C(F)F)CC1C(=O)O
InChIInChI=1S/C12H19F2NO4/c1-4-12(2,3)19-11(18)15-6-7(9(13)14)5-8(15)10(16)17/h7-9H,4-6H2,1-3H3,(H,16,17)
InChIKeyIBTDVSCFIJCOEV-UHFFFAOYSA-N
XLogP2.35
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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

(2R)-4-(difluoromethyl)pyrrolidine-1,2-dicarboxylic acid
CID 175571168
(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-propan-2-ylpiperidine-2-carboxylic acid
CID 86317486
(2S)-4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 86723602
4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 67085688
(4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 24903603
(2S,4R)-4-[(1S)-2,2-difluorocyclopropyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 86337745
(2S,4S)-4-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 15222300
(4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 66848111
2-methylbutan-2-yl (1S,4S)-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 167236979
ethane;(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid
CID 172626143
(2R,4R)-4-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 95180526
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]aziridine-2-carboxylic acid
CID 53482071

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-1-(2-methylbutan-2-yloxycarbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 4-(difluoromethyl)-1-(2-methylbutan-2-yloxycarbonyl)pyrrolidine-2-carboxylic acid (CID 67300260) is 4-(difluoromethyl)-1-(2-methylbutan-2-yloxycarbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-(difluoromethyl)-1-(2-methylbutan-2-yloxycarbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-(difluoromethyl)-1-(2-methylbutan-2-yloxycarbonyl)pyrrolidine-2-carboxylic acid is CCC(C)(C)OC(=O)N1CC(C(F)F)CC1C(=O)O.
What is the InChIKey of 4-(difluoromethyl)-1-(2-methylbutan-2-yloxycarbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is IBTDVSCFIJCOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2NO4/c1-4-12(2,3)19-11(18)15-6-7(9(13)14)5-8(15)10(16)17/h7-9H,4-6H2,1-3H3,(H,16,17).
What are the key properties of 4-(difluoromethyl)-1-(2-methylbutan-2-yloxycarbonyl)pyrrolidine-2-carboxylic acid?
4-(difluoromethyl)-1-(2-methylbutan-2-yloxycarbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 279.28 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-1-(2-methylbutan-2-yloxycarbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67300260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).