4-[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-5-methylpyrimidine-2-carboxylic acid

C16H21F2N3O4 — CID 156842866

IUPAC4-[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-5-methylpyrimidine-2-carboxylic acid
SMILESCc1cnc(C(=O)O)nc1C1CC(F)(F)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H21F2N3O4/c1-9-8-19-12(13(22)23)20-11(9)10-7-16(17,18)5-6-21(10)14(24)25-15(2,3)4/h8,10H,5-7H2,1-4H3,(H,22,23)
InChIKeyBVKIIFWQTHNIRK-UHFFFAOYSA-N
MW357.36 g/mol
LogP3.19
Rot. Bonds2

About 4-[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-5-methylpyrimidine-2-carboxylic acid

4-[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-5-methylpyrimidine-2-carboxylic acid (PubChem CID 156842866) has the molecular formula C16H21F2N3O4 and a molecular weight of 357.36 g/mol. Its IUPAC name is 4-[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-5-methylpyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name4-[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-5-methylpyrimidine-2-carboxylic acid
PubChem CID156842866
Molecular FormulaC16H21F2N3O4
Molecular Weight357.36 g/mol
Exact Mass357.15
IUPAC Name4-[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-5-methylpyrimidine-2-carboxylic acid
SMILESCc1cnc(C(=O)O)nc1C1CC(F)(F)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H21F2N3O4/c1-9-8-19-12(13(22)23)20-11(9)10-7-16(17,18)5-6-21(10)14(24)25-15(2,3)4/h8,10H,5-7H2,1-4H3,(H,22,23)
InChIKeyBVKIIFWQTHNIRK-UHFFFAOYSA-N
XLogP3.19
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-5-methylpyrimidine-2-carboxylic acid with MolForge

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Related Compounds

tert-butyl 4,4-difluoro-2-phenylpiperidine-1-carboxylate
CID 67505810
tert-butyl 4,4-difluoro-2-(5-fluoro-2-pyridinyl)piperidine-1-carboxylate
CID 138598319
tert-butyl 2-(4-bromophenyl)-4,4-difluoropiperidine-1-carboxylate
CID 164536876
tert-butyl 2,2-difluoro-6-(6-methyl-3-pyridinyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 177101453
tert-butyl 2-pyrimidin-2-ylazetidine-1-carboxylate
CID 162700486
tert-butyl (2R,4S)-4-hydroxy-4-methyl-2-phenylpiperidine-1-carboxylate
CID 131731160
7-[(2-methylpropan-2-yl)oxycarbonyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-2-carboxylic acid
CID 167741125
3-[[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]methoxy]-2-(5-methyl-1,3-thiazol-2-yl)benzoic acid
CID 172771702
tert-butyl 4,4-ditert-butyl-2-methylpiperidine-1-carboxylate
CID 156630485
tert-butyl 2-(6-amino-4-methyl-3-pyridinyl)pyrrolidine-1-carboxylate
CID 102542790
7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxylic acid
CID 83920680
tert-butyl 2-(6-methoxy-5-methyl-3-pyridinyl)pyrrolidine-1-carboxylate
CID 102542392

Frequently Asked Questions

What is the IUPAC name of 4-[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-5-methylpyrimidine-2-carboxylic acid?
The IUPAC name of 4-[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-5-methylpyrimidine-2-carboxylic acid (CID 156842866) is 4-[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-5-methylpyrimidine-2-carboxylic acid.
What is the SMILES notation for 4-[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-5-methylpyrimidine-2-carboxylic acid?
The canonical SMILES for 4-[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-5-methylpyrimidine-2-carboxylic acid is Cc1cnc(C(=O)O)nc1C1CC(F)(F)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 4-[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-5-methylpyrimidine-2-carboxylic acid?
The InChIKey is BVKIIFWQTHNIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2N3O4/c1-9-8-19-12(13(22)23)20-11(9)10-7-16(17,18)5-6-21(10)14(24)25-15(2,3)4/h8,10H,5-7H2,1-4H3,(H,22,23).
What are the key properties of 4-[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-5-methylpyrimidine-2-carboxylic acid?
4-[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-5-methylpyrimidine-2-carboxylic acid has a molecular weight of 357.36 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-5-methylpyrimidine-2-carboxylic acid is sourced from PubChem (CID 156842866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).