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

C10H15F2NO4 — CID 171373015

IUPAC3,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(F)C(F)C1C(=O)O
InChIInChI=1S/C10H15F2NO4/c1-10(2,3)17-9(16)13-4-5(11)6(12)7(13)8(14)15/h5-7H,4H2,1-3H3,(H,14,15)
InChIKeyCPTLZGCLMLXWEI-UHFFFAOYSA-N
MW251.23 g/mol
LogP1.37
Rot. Bonds1

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

3,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 171373015) has the molecular formula C10H15F2NO4 and a molecular weight of 251.23 g/mol. Its IUPAC name is 3,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name3,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID171373015
Molecular FormulaC10H15F2NO4
Molecular Weight251.23 g/mol
Exact Mass251.10
IUPAC Name3,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(F)C(F)C1C(=O)O
InChIInChI=1S/C10H15F2NO4/c1-10(2,3)17-9(16)13-4-5(11)6(12)7(13)8(14)15/h5-7H,4H2,1-3H3,(H,14,15)
InChIKeyCPTLZGCLMLXWEI-UHFFFAOYSA-N
XLogP1.37
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.23
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-3-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 77462515
(1S,2R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 122533004
(2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-propan-2-ylazetidine-2-carboxylic acid
CID 169448535
(2R,5S)-6-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 131981560
(2S,3R,4R)-3-hydroxy-4-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 118505321
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]aziridine-2-carboxylic acid
CID 53482071
(4S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 24903603
(3S,3aS,6aR)-6,6-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid
CID 178195345
(3R,3aS,6aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-3-carboxylic acid
CID 97290576
(3R,3aS,6aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 97106859
(3R,3aS,6aS)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 97106860
(2S)-1-tert-butoxycarbonylaziridine-2-carboxylic acid;lithium salt
CID 156758166

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 3,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 171373015) is 3,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 3,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 3,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1CC(F)C(F)C1C(=O)O.
What is the InChIKey of 3,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is CPTLZGCLMLXWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F2NO4/c1-10(2,3)17-9(16)13-4-5(11)6(12)7(13)8(14)15/h5-7H,4H2,1-3H3,(H,14,15).
What are the key properties of 3,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
3,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 251.23 g/mol, XLogP of 1.37, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 171373015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).