4-(difluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid

C12H19F2NO4 — CID 84811550

IUPAC4-(difluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)O)(C(F)F)CC1
InChIInChI=1S/C12H19F2NO4/c1-11(2,3)19-10(18)15-6-4-12(5-7-15,8(13)14)9(16)17/h8H,4-7H2,1-3H3,(H,16,17)
InChIKeyJEDQLOBMXYSEBP-UHFFFAOYSA-N
MW279.28 g/mol
LogP2.35
Rot. Bonds2

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

4-(difluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid (PubChem CID 84811550) has the molecular formula C12H19F2NO4 and a molecular weight of 279.28 g/mol. Its IUPAC name is 4-(difluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-(difluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
PubChem CID84811550
Molecular FormulaC12H19F2NO4
Molecular Weight279.28 g/mol
Exact Mass279.13
IUPAC Name4-(difluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)O)(C(F)F)CC1
InChIInChI=1S/C12H19F2NO4/c1-11(2,3)19-10(18)15-6-4-12(5-7-15,8(13)14)9(16)17/h8H,4-7H2,1-3H3,(H,16,17)
InChIKeyJEDQLOBMXYSEBP-UHFFFAOYSA-N
XLogP2.35
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 ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(tert-Butoxycarbonyl)-4-piperidinecarboxylic acid
CID 392871
1-[(Tert-butoxy)carbonyl]-4-methylpiperidine-4-carboxylic acid
CID 23282848
rac-(3R,4R)-1-[(tert-butoxy)carbonyl]-3-methylpiperidine-4-carboxylic acid
CID 1502006
N-Boc-3-methyl-4-piperidinecarboxylic acid
CID 4248616
1-((Tert-butoxy)carbonyl)-4-(trifluoromethyl)piperidine-4-carboxylic acid
CID 17983139
1-(tert-Butoxycarbonyl)-4-fluoropiperidine-4-carboxylic Acid
CID 21050397
1-((Tert-butoxy)carbonyl)-4-(methoxymethyl)piperidine-4-carboxylic acid
CID 21882576
1-[(Tert-butoxy)carbonyl]-4-ethylpiperidine-4-carboxylic acid
CID 22169097
trans-1-Boc-3-methylpiperidine-4-carboxylic acid
CID 40478946
1-((Tert-butoxy)carbonyl)-4-propylpiperidine-4-carboxylic acid
CID 46318385
N-Boc-4-cyanopiperidine-4-carboxylic acid
CID 57750275
1-[(Tert-butoxy)carbonyl]-4-(2-methylpropyl)piperidine-4-carboxylic acid
CID 57790581

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?
The IUPAC name of 4-(difluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid (CID 84811550) is 4-(difluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-(difluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-(difluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid is CC(C)(C)OC(=O)N1CCC(C(=O)O)(C(F)F)CC1.
What is the InChIKey of 4-(difluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?
The InChIKey is JEDQLOBMXYSEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2NO4/c1-11(2,3)19-10(18)15-6-4-12(5-7-15,8(13)14)9(16)17/h8H,4-7H2,1-3H3,(H,16,17).
What are the key properties of 4-(difluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid?
4-(difluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid has a molecular weight of 279.28 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 84811550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).