(4S)-3,3-difluoro-4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylic acid

C9H14F2N2O4 — CID 137372039

IUPAC(4S)-3,3-difluoro-4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylic acid
SMILESCON(C)C(=O)[C@@H]1CCN(C(=O)O)CC1(F)F
InChIInChI=1S/C9H14F2N2O4/c1-12(17-2)7(14)6-3-4-13(8(15)16)5-9(6,10)11/h6H,3-5H2,1-2H3,(H,15,16)/t6-/m0/s1
InChIKeyDPTGQQUFUSRFPG-LURJTMIESA-N
MW252.22 g/mol
LogP0.64
Rot. Bonds2

About (4S)-3,3-difluoro-4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylic acid

(4S)-3,3-difluoro-4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylic acid (PubChem CID 137372039) has the molecular formula C9H14F2N2O4 and a molecular weight of 252.22 g/mol. Its IUPAC name is (4S)-3,3-difluoro-4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(4S)-3,3-difluoro-4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylic acid
PubChem CID137372039
Molecular FormulaC9H14F2N2O4
Molecular Weight252.22 g/mol
Exact Mass252.09
IUPAC Name(4S)-3,3-difluoro-4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylic acid
SMILESCON(C)C(=O)[C@@H]1CCN(C(=O)O)CC1(F)F
InChIInChI=1S/C9H14F2N2O4/c1-12(17-2)7(14)6-3-4-13(8(15)16)5-9(6,10)11/h6H,3-5H2,1-2H3,(H,15,16)/t6-/m0/s1
InChIKeyDPTGQQUFUSRFPG-LURJTMIESA-N
XLogP0.64
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,3-difluoropiperidine-1,4-dicarboxylic acid
CID 144706599
(4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-1-carboxylic acid
CID 162368152
3,3-difluoro-N-methoxy-N-methylpiperidine-4-carboxamide
CID 130719412
tert-butyl 3,3-difluoro-4-[methyl(oxolan-3-yl)carbamoyl]piperidine-1-carboxylate
CID 136542993
3,3-difluoro-4-(methylsulfonyloxymethyl)piperidine-1-carboxylic acid
CID 170430197
3-[methoxy(methyl)carbamoyl]-4-(2-methylpropyl)piperidine-1-carboxylic acid
CID 121473843
4-(2-cyanoethyl)-3,3-difluoropiperidine-1-carboxylic acid
CID 131988920
2-fluoro-N-methoxy-N-methyl-2-phenylcyclopropane-1-carboxamide
CID 123258315
3-[methoxy(methyl)carbamoyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
CID 90099642
tert-butyl 2-[methoxy(methyl)carbamoyl]-6-azaspiro[2.5]octane-6-carboxylate
CID 121207545
4-(2-amino-3,3-dimethylbutyl)-3,3-difluoropiperidine-1-carboxylic acid
CID 175203164
tert-butyl-[4-[methoxy(methyl)carbamoyl]cyclohexyl]carbamic acid
CID 87114483

Frequently Asked Questions

What is the IUPAC name of (4S)-3,3-difluoro-4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylic acid?
The IUPAC name of (4S)-3,3-difluoro-4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylic acid (CID 137372039) is (4S)-3,3-difluoro-4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylic acid.
What is the SMILES notation for (4S)-3,3-difluoro-4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylic acid?
The canonical SMILES for (4S)-3,3-difluoro-4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylic acid is CON(C)C(=O)[C@@H]1CCN(C(=O)O)CC1(F)F.
What is the InChIKey of (4S)-3,3-difluoro-4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylic acid?
The InChIKey is DPTGQQUFUSRFPG-LURJTMIESA-N. The full InChI is InChI=1S/C9H14F2N2O4/c1-12(17-2)7(14)6-3-4-13(8(15)16)5-9(6,10)11/h6H,3-5H2,1-2H3,(H,15,16)/t6-/m0/s1.
What are the key properties of (4S)-3,3-difluoro-4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylic acid?
(4S)-3,3-difluoro-4-[methoxy(methyl)carbamoyl]piperidine-1-carboxylic acid has a molecular weight of 252.22 g/mol, XLogP of 0.64, 2 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-[methoxy(methyl)carbamoyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 137372039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).