(4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-1-carboxylic acid

C11H17F2NO4 — CID 162368152

IUPAC(4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)[C@@H]1CCN(C(=O)O)CC1(F)F
InChIInChI=1S/C11H17F2NO4/c1-10(2,3)18-8(15)7-4-5-14(9(16)17)6-11(7,12)13/h7H,4-6H2,1-3H3,(H,16,17)/t7-/m0/s1
InChIKeyYZXYDNTWXXERCY-ZETCQYMHSA-N
MW265.26 g/mol
LogP1.96
Rot. Bonds1

About (4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-1-carboxylic acid

(4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-1-carboxylic acid (PubChem CID 162368152) has the molecular formula C11H17F2NO4 and a molecular weight of 265.26 g/mol. Its IUPAC name is (4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-1-carboxylic acid
PubChem CID162368152
Molecular FormulaC11H17F2NO4
Molecular Weight265.26 g/mol
Exact Mass265.11
IUPAC Name(4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)[C@@H]1CCN(C(=O)O)CC1(F)F
InChIInChI=1S/C11H17F2NO4/c1-10(2,3)18-8(15)7-4-5-14(9(16)17)6-11(7,12)13/h7H,4-6H2,1-3H3,(H,16,17)/t7-/m0/s1
InChIKeyYZXYDNTWXXERCY-ZETCQYMHSA-N
XLogP1.96
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-O-tert-butyl 4-O-ethyl 3,3-difluoropiperidine-1,4-dicarboxylate
CID 122199555
1-O-tert-butyl 4-O-(chloromethyl) 3,3-difluoropiperidine-1,4-dicarboxylate
CID 165438866
(4S)-3,3-difluoro-4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylic acid
CID 137372039
(3S)-4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 97290598
(1R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-7-azaspiro[3.4]octane-7-carboxylic acid
CID 124639061
tert-butyl 3,3-difluoro-4-[methyl(oxolan-3-yl)carbamoyl]piperidine-1-carboxylate
CID 136542993
tert-butyl (4S)-3,3-difluoro-4-(methylamino)piperidine-1-carboxylate
CID 164876565
(3R,4R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-1-carboxylic acid
CID 162368050
3-fluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-1-carboxylic acid
CID 167720791
tert-butyl (4S)-3,3-difluoro-4-formylpiperidine-1-carboxylate
CID 124703542
tert-butyl (4R)-4-(aminomethyl)-3,3-difluoropiperidine-1-carboxylate
CID 97289962
trans-(1R,2S)-1-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropane-1-carboxylic acid
CID 102458747

Frequently Asked Questions

What is the IUPAC name of (4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-1-carboxylic acid?
The IUPAC name of (4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-1-carboxylic acid (CID 162368152) is (4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-1-carboxylic acid.
What is the SMILES notation for (4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-1-carboxylic acid?
The canonical SMILES for (4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-1-carboxylic acid is CC(C)(C)OC(=O)[C@@H]1CCN(C(=O)O)CC1(F)F.
What is the InChIKey of (4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-1-carboxylic acid?
The InChIKey is YZXYDNTWXXERCY-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H17F2NO4/c1-10(2,3)18-8(15)7-4-5-14(9(16)17)6-11(7,12)13/h7H,4-6H2,1-3H3,(H,16,17)/t7-/m0/s1.
What are the key properties of (4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-1-carboxylic acid?
(4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-1-carboxylic acid has a molecular weight of 265.26 g/mol, XLogP of 1.96, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 162368152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).