3,3-difluoro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]cyclobutane-1-carboxylic acid

C15H23F2NO4 — CID 155894489

IUPAC3,3-difluoro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]cyclobutane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCCCC1C1(C(=O)O)CC(F)(F)C1
InChIInChI=1S/C15H23F2NO4/c1-13(2,3)22-12(21)18-7-5-4-6-10(18)14(11(19)20)8-15(16,17)9-14/h10H,4-9H2,1-3H3,(H,19,20)
InChIKeyRFUHXLRQXWBNDS-UHFFFAOYSA-N
MW319.35 g/mol
LogP3.28
Rot. Bonds2

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

3,3-difluoro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]cyclobutane-1-carboxylic acid (PubChem CID 155894489) has the molecular formula C15H23F2NO4 and a molecular weight of 319.35 g/mol. Its IUPAC name is 3,3-difluoro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3,3-difluoro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]cyclobutane-1-carboxylic acid
PubChem CID155894489
Molecular FormulaC15H23F2NO4
Molecular Weight319.35 g/mol
Exact Mass319.16
IUPAC Name3,3-difluoro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]cyclobutane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCCCC1C1(C(=O)O)CC(F)(F)C1
InChIInChI=1S/C15H23F2NO4/c1-13(2,3)22-12(21)18-7-5-4-6-10(18)14(11(19)20)8-15(16,17)9-14/h10H,4-9H2,1-3H3,(H,19,20)
InChIKeyRFUHXLRQXWBNDS-UHFFFAOYSA-N
XLogP3.28
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3aR,6aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-3a-carboxylic acid
CID 99945788
tert-butyl 2-(1-aminocyclopropyl)azepane-1-carboxylate
CID 84708288
tert-butyl (1R,7R)-8,8-difluoro-2-azabicyclo[5.1.0]octane-2-carboxylate
CID 98115602
tert-butyl 2-(1-aminocyclopentyl)pyrrolidine-1-carboxylate
CID 115071770
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]propanoic acid
CID 23091770
tert-butyl (2R)-2-[1-(hydroxymethyl)cyclopropyl]pyrrolidine-1-carboxylate
CID 156693185
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 688617
(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 10537428
tert-butyl (5aR,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepine-1-carboxylate
CID 178143547
(3aS,7aR)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-3a-carboxylic acid
CID 124656133
1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-3a-carboxylic acid
CID 83669338
tert-butyl 2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)piperidine-1-carboxylate
CID 102537943

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]cyclobutane-1-carboxylic acid?
The IUPAC name of 3,3-difluoro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]cyclobutane-1-carboxylic acid (CID 155894489) is 3,3-difluoro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3,3-difluoro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3,3-difluoro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]cyclobutane-1-carboxylic acid is CC(C)(C)OC(=O)N1CCCCC1C1(C(=O)O)CC(F)(F)C1.
What is the InChIKey of 3,3-difluoro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]cyclobutane-1-carboxylic acid?
The InChIKey is RFUHXLRQXWBNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F2NO4/c1-13(2,3)22-12(21)18-7-5-4-6-10(18)14(11(19)20)8-15(16,17)9-14/h10H,4-9H2,1-3H3,(H,19,20).
What are the key properties of 3,3-difluoro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]cyclobutane-1-carboxylic acid?
3,3-difluoro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]cyclobutane-1-carboxylic acid has a molecular weight of 319.35 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 155894489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).