(4S)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-oxo-1,3-oxazolidine-3-carboxylic acid

C11H16F2N2O4 — CID 146471402

IUPAC(4S)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-oxo-1,3-oxazolidine-3-carboxylic acid
SMILESO=C1OCN(C(=O)O)[C@H]1CCN1CCC(F)(F)CC1
InChIInChI=1S/C11H16F2N2O4/c12-11(13)2-5-14(6-3-11)4-1-8-9(16)19-7-15(8)10(17)18/h8H,1-7H2,(H,17,18)/t8-/m0/s1
InChIKeyOQPSPSSRDDNLGQ-QMMMGPOBSA-N
MW278.25 g/mol
LogP0.97
Rot. Bonds3

About (4S)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-oxo-1,3-oxazolidine-3-carboxylic acid

(4S)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-oxo-1,3-oxazolidine-3-carboxylic acid (PubChem CID 146471402) has the molecular formula C11H16F2N2O4 and a molecular weight of 278.25 g/mol. Its IUPAC name is (4S)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-oxo-1,3-oxazolidine-3-carboxylic acid.

Molecular Properties

Compound Name(4S)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-oxo-1,3-oxazolidine-3-carboxylic acid
PubChem CID146471402
Molecular FormulaC11H16F2N2O4
Molecular Weight278.25 g/mol
Exact Mass278.11
IUPAC Name(4S)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-oxo-1,3-oxazolidine-3-carboxylic acid
SMILESO=C1OCN(C(=O)O)[C@H]1CCN1CCC(F)(F)CC1
InChIInChI=1S/C11H16F2N2O4/c12-11(13)2-5-14(6-3-11)4-1-8-9(16)19-7-15(8)10(17)18/h8H,1-7H2,(H,17,18)/t8-/m0/s1
InChIKeyOQPSPSSRDDNLGQ-QMMMGPOBSA-N
XLogP0.97
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.25
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-oxo-1,3-oxazolidine-3-carboxylic acid?
The IUPAC name of (4S)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-oxo-1,3-oxazolidine-3-carboxylic acid (CID 146471402) is (4S)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-oxo-1,3-oxazolidine-3-carboxylic acid.
What is the SMILES notation for (4S)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-oxo-1,3-oxazolidine-3-carboxylic acid?
The canonical SMILES for (4S)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-oxo-1,3-oxazolidine-3-carboxylic acid is O=C1OCN(C(=O)O)[C@H]1CCN1CCC(F)(F)CC1.
What is the InChIKey of (4S)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-oxo-1,3-oxazolidine-3-carboxylic acid?
The InChIKey is OQPSPSSRDDNLGQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H16F2N2O4/c12-11(13)2-5-14(6-3-11)4-1-8-9(16)19-7-15(8)10(17)18/h8H,1-7H2,(H,17,18)/t8-/m0/s1.
What are the key properties of (4S)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-oxo-1,3-oxazolidine-3-carboxylic acid?
(4S)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-oxo-1,3-oxazolidine-3-carboxylic acid has a molecular weight of 278.25 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-oxo-1,3-oxazolidine-3-carboxylic acid is sourced from PubChem (CID 146471402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).