tert-butyl (4S)-4-(4,4-difluoropiperidine-1-carbonyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C16H26F2N2O4 — CID 25054427

IUPACtert-butyl (4S)-4-(4,4-difluoropiperidine-1-carbonyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](C(=O)N2CCC(F)(F)CC2)COC1(C)C
InChIInChI=1S/C16H26F2N2O4/c1-14(2,3)24-13(22)20-11(10-23-15(20,4)5)12(21)19-8-6-16(17,18)7-9-19/h11H,6-10H2,1-5H3/t11-/m0/s1
InChIKeyMMQDTTFZNCYOJT-NSHDSACASA-N
MW348.39 g/mol
LogP2.62
Rot. Bonds1

About tert-butyl (4S)-4-(4,4-difluoropiperidine-1-carbonyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-(4,4-difluoropiperidine-1-carbonyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 25054427) has the molecular formula C16H26F2N2O4 and a molecular weight of 348.39 g/mol. Its IUPAC name is tert-butyl (4S)-4-(4,4-difluoropiperidine-1-carbonyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-(4,4-difluoropiperidine-1-carbonyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID25054427
Molecular FormulaC16H26F2N2O4
Molecular Weight348.39 g/mol
Exact Mass348.19
IUPAC Nametert-butyl (4S)-4-(4,4-difluoropiperidine-1-carbonyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](C(=O)N2CCC(F)(F)CC2)COC1(C)C
InChIInChI=1S/C16H26F2N2O4/c1-14(2,3)24-13(22)20-11(10-23-15(20,4)5)12(21)19-8-6-16(17,18)7-9-19/h11H,6-10H2,1-5H3/t11-/m0/s1
InChIKeyMMQDTTFZNCYOJT-NSHDSACASA-N
XLogP2.62
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.39
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-(4,4-difluoropiperidine-1-carbonyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-(4,4-difluoropiperidine-1-carbonyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 25054427) is tert-butyl (4S)-4-(4,4-difluoropiperidine-1-carbonyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-(4,4-difluoropiperidine-1-carbonyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-(4,4-difluoropiperidine-1-carbonyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@H](C(=O)N2CCC(F)(F)CC2)COC1(C)C.
What is the InChIKey of tert-butyl (4S)-4-(4,4-difluoropiperidine-1-carbonyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is MMQDTTFZNCYOJT-NSHDSACASA-N. The full InChI is InChI=1S/C16H26F2N2O4/c1-14(2,3)24-13(22)20-11(10-23-15(20,4)5)12(21)19-8-6-16(17,18)7-9-19/h11H,6-10H2,1-5H3/t11-/m0/s1.
What are the key properties of tert-butyl (4S)-4-(4,4-difluoropiperidine-1-carbonyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-(4,4-difluoropiperidine-1-carbonyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 348.39 g/mol, XLogP of 2.62, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-(4,4-difluoropiperidine-1-carbonyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 25054427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).