4-(difluoromethyl)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid

C12H19F2NO4 — CID 156631330

IUPAC4-(difluoromethyl)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(C(=O)O)C(C)(C(F)F)C1
InChIInChI=1S/C12H19F2NO4/c1-11(2,3)19-10(18)15-5-7(8(16)17)12(4,6-15)9(13)14/h7,9H,5-6H2,1-4H3,(H,16,17)
InChIKeyXBQQUXVOCKFWMO-UHFFFAOYSA-N
MW279.28 g/mol
LogP2.21
Rot. Bonds2

About 4-(difluoromethyl)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid

4-(difluoromethyl)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 156631330) has the molecular formula C12H19F2NO4 and a molecular weight of 279.28 g/mol. Its IUPAC name is 4-(difluoromethyl)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-(difluoromethyl)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
PubChem CID156631330
Molecular FormulaC12H19F2NO4
Molecular Weight279.28 g/mol
Exact Mass279.13
IUPAC Name4-(difluoromethyl)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(C(=O)O)C(C)(C(F)F)C1
InChIInChI=1S/C12H19F2NO4/c1-11(2,3)19-10(18)15-5-7(8(16)17)12(4,6-15)9(13)14/h7,9H,5-6H2,1-4H3,(H,16,17)
InChIKeyXBQQUXVOCKFWMO-UHFFFAOYSA-N
XLogP2.21
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 ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-(difluoromethyl)-4-hydroxy-3-methylpyrrolidine-1-carboxylate
CID 156563341
(3S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 97290598
(3R)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 97290035
(4R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid
CID 97111510
(3S,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid
CID 97357568
4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid
CID 76845342
tert-butyl 3-(difluoromethyl)-3-hydroxyazetidine-1-carboxylate
CID 80605458
tert-butyl (3R,4S)-3-amino-3-methyl-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 124634407
tert-butyl 4-amino-3-methyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 53417996
(3S,5S)-5-hydroxy-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 156592405
(5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-prop-2-enoxycarbonyl-2,7-diazaspiro[3.4]octane-5-carboxylic acid
CID 170756263
tert-butyl (4S)-4-hydroxy-3,3-dimethylpyrrolidine-1-carboxylate
CID 118369273

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 4-(difluoromethyl)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid (CID 156631330) is 4-(difluoromethyl)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 4-(difluoromethyl)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 4-(difluoromethyl)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid is CC(C)(C)OC(=O)N1CC(C(=O)O)C(C)(C(F)F)C1.
What is the InChIKey of 4-(difluoromethyl)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is XBQQUXVOCKFWMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2NO4/c1-11(2,3)19-10(18)15-5-7(8(16)17)12(4,6-15)9(13)14/h7,9H,5-6H2,1-4H3,(H,16,17).
What are the key properties of 4-(difluoromethyl)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
4-(difluoromethyl)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 279.28 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 156631330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).