(3R,4R)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid

C15H21F2N3O4 — CID 146402279

IUPAC(3R,4R)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC[C@@H](C(=O)O)[C@H](c2cnn(C(F)F)c2)C1
InChIInChI=1S/C15H21F2N3O4/c1-15(2,3)24-14(23)19-5-4-10(12(21)22)11(8-19)9-6-18-20(7-9)13(16)17/h6-7,10-11,13H,4-5,8H2,1-3H3,(H,21,22)/t10-,11+/m1/s1
InChIKeyVIDWFQGUQUZMDW-MNOVXSKESA-N
MW345.35 g/mol
LogP2.70
Rot. Bonds3

About (3R,4R)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid

(3R,4R)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid (PubChem CID 146402279) has the molecular formula C15H21F2N3O4 and a molecular weight of 345.35 g/mol. Its IUPAC name is (3R,4R)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
PubChem CID146402279
Molecular FormulaC15H21F2N3O4
Molecular Weight345.35 g/mol
Exact Mass345.15
IUPAC Name(3R,4R)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC[C@@H](C(=O)O)[C@H](c2cnn(C(F)F)c2)C1
InChIInChI=1S/C15H21F2N3O4/c1-15(2,3)24-14(23)19-5-4-10(12(21)22)11(8-19)9-6-18-20(7-9)13(16)17/h6-7,10-11,13H,4-5,8H2,1-3H3,(H,21,22)/t10-,11+/m1/s1
InChIKeyVIDWFQGUQUZMDW-MNOVXSKESA-N
XLogP2.70
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R,4R)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid with MolForge

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Related Compounds

(3R*,4R*)-4-(2-methoxyethyl)-3-methyl-1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]piperidin-4-ol
CID 70725058
1-methyl-3-(1-methyl-1H-pyrazol-4-yl)piperidine-4-carboxylic acid dihydrochloride
CID 137832751
1-Methyl-4-(1-methylpyrazol-4-yl)-8-(oxan-4-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 118742341
1-O-tert-butyl 4-O-ethyl (3R,4S)-3-[1-(difluoromethyl)pyrazol-4-yl]piperidine-1,4-dicarboxylate
CID 146402144
1-O-tert-butyl 4-O-ethyl 3-[1-(difluoromethyl)pyrazol-4-yl]piperidine-1,4-dicarboxylate
CID 146402146
1-O-tert-butyl 4-O-ethyl (3R,4R)-3-[1-(difluoromethyl)pyrazol-4-yl]piperidine-1,4-dicarboxylate
CID 146402226
(3S,4S)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 146402277
3-[1-(Difluoromethyl)pyrazol-4-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 146402280
1-O-tert-butyl 4-O-ethyl (3S,4R)-3-[1-(difluoromethyl)pyrazol-4-yl]piperidine-1,4-dicarboxylate
CID 146423268
1-O-tert-butyl 4-O-ethyl (3S,4S)-3-[1-(difluoromethyl)pyrazol-4-yl]piperidine-1,4-dicarboxylate
CID 146423272
Tert-butyl 3-[1-(difluoromethyl)pyrazol-4-yl]piperidine-1-carboxylate
CID 153338997
Tert-butyl 4,4-difluoro-3-(1-methylpyrazol-4-yl)piperidine-1-carboxylate
CID 166561620

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?
The IUPAC name of (3R,4R)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid (CID 146402279) is (3R,4R)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid.
What is the SMILES notation for (3R,4R)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?
The canonical SMILES for (3R,4R)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid is CC(C)(C)OC(=O)N1CC[C@@H](C(=O)O)[C@H](c2cnn(C(F)F)c2)C1.
What is the InChIKey of (3R,4R)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?
The InChIKey is VIDWFQGUQUZMDW-MNOVXSKESA-N. The full InChI is InChI=1S/C15H21F2N3O4/c1-15(2,3)24-14(23)19-5-4-10(12(21)22)11(8-19)9-6-18-20(7-9)13(16)17/h6-7,10-11,13H,4-5,8H2,1-3H3,(H,21,22)/t10-,11+/m1/s1.
What are the key properties of (3R,4R)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?
(3R,4R)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid has a molecular weight of 345.35 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 146402279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).