4-(4,4-difluoro-2-methoxycarbonylpyrrolidin-1-yl)piperidine-1-carboxylic acid

C12H18F2N2O4 — CID 118295021

IUPAC4-(4,4-difluoro-2-methoxycarbonylpyrrolidin-1-yl)piperidine-1-carboxylic acid
SMILESCOC(=O)C1CC(F)(F)CN1C1CCN(C(=O)O)CC1
InChIInChI=1S/C12H18F2N2O4/c1-20-10(17)9-6-12(13,14)7-16(9)8-2-4-15(5-3-8)11(18)19/h8-9H,2-7H2,1H3,(H,18,19)
InChIKeyYEECVGDBPSVYFQ-UHFFFAOYSA-N
MW292.28 g/mol
LogP1.01
Rot. Bonds2

About 4-(4,4-difluoro-2-methoxycarbonylpyrrolidin-1-yl)piperidine-1-carboxylic acid

4-(4,4-difluoro-2-methoxycarbonylpyrrolidin-1-yl)piperidine-1-carboxylic acid (PubChem CID 118295021) has the molecular formula C12H18F2N2O4 and a molecular weight of 292.28 g/mol. Its IUPAC name is 4-(4,4-difluoro-2-methoxycarbonylpyrrolidin-1-yl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-(4,4-difluoro-2-methoxycarbonylpyrrolidin-1-yl)piperidine-1-carboxylic acid
PubChem CID118295021
Molecular FormulaC12H18F2N2O4
Molecular Weight292.28 g/mol
Exact Mass292.12
IUPAC Name4-(4,4-difluoro-2-methoxycarbonylpyrrolidin-1-yl)piperidine-1-carboxylic acid
SMILESCOC(=O)C1CC(F)(F)CN1C1CCN(C(=O)O)CC1
InChIInChI=1S/C12H18F2N2O4/c1-20-10(17)9-6-12(13,14)7-16(9)8-2-4-15(5-3-8)11(18)19/h8-9H,2-7H2,1H3,(H,18,19)
InChIKeyYEECVGDBPSVYFQ-UHFFFAOYSA-N
XLogP1.01
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.28
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-Tfa-L-proline methyl ester
CID 14535250
methyl (2S)-1-[2-oxo-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]ethyl]pyrrolidine-2-carboxylate
CID 95627703
Proline, N-(trifluoroacetyl)-, methyl ester
CID 597111
methyl (2R)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate
CID 14535251
methyl (2S)-1-acetyl-4,4-difluoropyrrolidine-2-carboxylate
CID 58605990
Dimethyl 4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 59961975
1-O-butyl 2-O-methyl 4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 67127106
1-O-butyl 2-O-methyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 67562627
1-Butoxycarbonyl-4,4-difluoropyrrolidine-2-carboxylic acid
CID 67960214
4,4-Difluoro-2-methoxycarbonylpyrrolidine-1-carboxylic acid
CID 68478245
4-Fluoro-2-methoxycarbonylpyrrolidine-1-carboxylic acid
CID 89239690
4-[(2R)-4,4-difluoro-2-(methoxymethyl)pyrrolidin-1-yl]piperidine-1-carboxylic acid
CID 118294956

Frequently Asked Questions

What is the IUPAC name of 4-(4,4-difluoro-2-methoxycarbonylpyrrolidin-1-yl)piperidine-1-carboxylic acid?
The IUPAC name of 4-(4,4-difluoro-2-methoxycarbonylpyrrolidin-1-yl)piperidine-1-carboxylic acid (CID 118295021) is 4-(4,4-difluoro-2-methoxycarbonylpyrrolidin-1-yl)piperidine-1-carboxylic acid.
What is the SMILES notation for 4-(4,4-difluoro-2-methoxycarbonylpyrrolidin-1-yl)piperidine-1-carboxylic acid?
The canonical SMILES for 4-(4,4-difluoro-2-methoxycarbonylpyrrolidin-1-yl)piperidine-1-carboxylic acid is COC(=O)C1CC(F)(F)CN1C1CCN(C(=O)O)CC1.
What is the InChIKey of 4-(4,4-difluoro-2-methoxycarbonylpyrrolidin-1-yl)piperidine-1-carboxylic acid?
The InChIKey is YEECVGDBPSVYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N2O4/c1-20-10(17)9-6-12(13,14)7-16(9)8-2-4-15(5-3-8)11(18)19/h8-9H,2-7H2,1H3,(H,18,19).
What are the key properties of 4-(4,4-difluoro-2-methoxycarbonylpyrrolidin-1-yl)piperidine-1-carboxylic acid?
4-(4,4-difluoro-2-methoxycarbonylpyrrolidin-1-yl)piperidine-1-carboxylic acid has a molecular weight of 292.28 g/mol, XLogP of 1.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-difluoro-2-methoxycarbonylpyrrolidin-1-yl)piperidine-1-carboxylic acid is sourced from PubChem (CID 118295021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).