(4S)-4-(4,4-difluoropiperidine-1-carbonyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid

C12H18F2N2O4 — CID 68720729

IUPAC(4S)-4-(4,4-difluoropiperidine-1-carbonyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
SMILESCC1(C)OC[C@@H](C(=O)N2CCC(F)(F)CC2)N1C(=O)O
InChIInChI=1S/C12H18F2N2O4/c1-11(2)16(10(18)19)8(7-20-11)9(17)15-5-3-12(13,14)4-6-15/h8H,3-7H2,1-2H3,(H,18,19)/t8-/m0/s1
InChIKeyNQKKNBLQOYQUPA-QMMMGPOBSA-N
MW292.28 g/mol
LogP1.36
Rot. Bonds1

About (4S)-4-(4,4-difluoropiperidine-1-carbonyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid

(4S)-4-(4,4-difluoropiperidine-1-carbonyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid (PubChem CID 68720729) has the molecular formula C12H18F2N2O4 and a molecular weight of 292.28 g/mol. Its IUPAC name is (4S)-4-(4,4-difluoropiperidine-1-carbonyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid.

Molecular Properties

Compound Name(4S)-4-(4,4-difluoropiperidine-1-carbonyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
PubChem CID68720729
Molecular FormulaC12H18F2N2O4
Molecular Weight292.28 g/mol
Exact Mass292.12
IUPAC Name(4S)-4-(4,4-difluoropiperidine-1-carbonyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
SMILESCC1(C)OC[C@@H](C(=O)N2CCC(F)(F)CC2)N1C(=O)O
InChIInChI=1S/C12H18F2N2O4/c1-11(2)16(10(18)19)8(7-20-11)9(17)15-5-3-12(13,14)4-6-15/h8H,3-7H2,1-2H3,(H,18,19)/t8-/m0/s1
InChIKeyNQKKNBLQOYQUPA-QMMMGPOBSA-N
XLogP1.36
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.28
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4,4-difluoropiperidine-1-carbonyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
The IUPAC name of (4S)-4-(4,4-difluoropiperidine-1-carbonyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid (CID 68720729) is (4S)-4-(4,4-difluoropiperidine-1-carbonyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid.
What is the SMILES notation for (4S)-4-(4,4-difluoropiperidine-1-carbonyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
The canonical SMILES for (4S)-4-(4,4-difluoropiperidine-1-carbonyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid is CC1(C)OC[C@@H](C(=O)N2CCC(F)(F)CC2)N1C(=O)O.
What is the InChIKey of (4S)-4-(4,4-difluoropiperidine-1-carbonyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
The InChIKey is NQKKNBLQOYQUPA-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H18F2N2O4/c1-11(2)16(10(18)19)8(7-20-11)9(17)15-5-3-12(13,14)4-6-15/h8H,3-7H2,1-2H3,(H,18,19)/t8-/m0/s1.
What are the key properties of (4S)-4-(4,4-difluoropiperidine-1-carbonyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
(4S)-4-(4,4-difluoropiperidine-1-carbonyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid has a molecular weight of 292.28 g/mol, XLogP of 1.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4,4-difluoropiperidine-1-carbonyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid is sourced from PubChem (CID 68720729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).