tert-butyl (2R)-2-[(2R)-4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetate

C22H28F2N2O6 — CID 58181990

IUPACtert-butyl (2R)-2-[(2R)-4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetate
SMILESCC(C)(C)OC(=O)[C@H](O)[C@H]1OCCN(c2ccc(C(=O)N3CCC(F)(F)CC3)cc2)C1=O
InChIInChI=1S/C22H28F2N2O6/c1-21(2,3)32-20(30)16(27)17-19(29)26(12-13-31-17)15-6-4-14(5-7-15)18(28)25-10-8-22(23,24)9-11-25/h4-7,16-17,27H,8-13H2,1-3H3/t16-,17-/m1/s1
InChIKeyKVVODMPSXBOIGB-IAGOWNOFSA-N
MW454.47 g/mol
LogP1.99
Rot. Bonds4

About tert-butyl (2R)-2-[(2R)-4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetate

tert-butyl (2R)-2-[(2R)-4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetate (PubChem CID 58181990) has the molecular formula C22H28F2N2O6 and a molecular weight of 454.47 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(2R)-4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(2R)-4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetate
PubChem CID58181990
Molecular FormulaC22H28F2N2O6
Molecular Weight454.47 g/mol
Exact Mass454.19
IUPAC Nametert-butyl (2R)-2-[(2R)-4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetate
SMILESCC(C)(C)OC(=O)[C@H](O)[C@H]1OCCN(c2ccc(C(=O)N3CCC(F)(F)CC3)cc2)C1=O
InChIInChI=1S/C22H28F2N2O6/c1-21(2,3)32-20(30)16(27)17-19(29)26(12-13-31-17)15-6-4-14(5-7-15)18(28)25-10-8-22(23,24)9-11-25/h4-7,16-17,27H,8-13H2,1-3H3/t16-,17-/m1/s1
InChIKeyKVVODMPSXBOIGB-IAGOWNOFSA-N
XLogP1.99
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.47
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(2R)-4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetate?
The IUPAC name of tert-butyl (2R)-2-[(2R)-4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetate (CID 58181990) is tert-butyl (2R)-2-[(2R)-4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetate.
What is the SMILES notation for tert-butyl (2R)-2-[(2R)-4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetate?
The canonical SMILES for tert-butyl (2R)-2-[(2R)-4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetate is CC(C)(C)OC(=O)[C@H](O)[C@H]1OCCN(c2ccc(C(=O)N3CCC(F)(F)CC3)cc2)C1=O.
What is the InChIKey of tert-butyl (2R)-2-[(2R)-4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetate?
The InChIKey is KVVODMPSXBOIGB-IAGOWNOFSA-N. The full InChI is InChI=1S/C22H28F2N2O6/c1-21(2,3)32-20(30)16(27)17-19(29)26(12-13-31-17)15-6-4-14(5-7-15)18(28)25-10-8-22(23,24)9-11-25/h4-7,16-17,27H,8-13H2,1-3H3/t16-,17-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[(2R)-4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetate?
tert-butyl (2R)-2-[(2R)-4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetate has a molecular weight of 454.47 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(2R)-4-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetate is sourced from PubChem (CID 58181990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).