tert-butyl N-[(2R,3S)-5-morpholin-4-yl-2-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-pyran-3-yl]carbamate

C20H25F3N2O4 — CID 118613918

IUPACtert-butyl N-[(2R,3S)-5-morpholin-4-yl-2-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-pyran-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CC(N2CCOCC2)=CO[C@@H]1c1cc(F)c(F)cc1F
InChIInChI=1S/C20H25F3N2O4/c1-20(2,3)29-19(26)24-17-8-12(25-4-6-27-7-5-25)11-28-18(17)13-9-15(22)16(23)10-14(13)21/h9-11,17-18H,4-8H2,1-3H3,(H,24,26)/t17-,18+/m0/s1
InChIKeyYQVLNPQMVHLIGZ-ZWKOTPCHSA-N
MW414.42 g/mol
LogP3.63
Rot. Bonds3

About tert-butyl N-[(2R,3S)-5-morpholin-4-yl-2-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-pyran-3-yl]carbamate

tert-butyl N-[(2R,3S)-5-morpholin-4-yl-2-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-pyran-3-yl]carbamate (PubChem CID 118613918) has the molecular formula C20H25F3N2O4 and a molecular weight of 414.42 g/mol. Its IUPAC name is tert-butyl N-[(2R,3S)-5-morpholin-4-yl-2-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-pyran-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3S)-5-morpholin-4-yl-2-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-pyran-3-yl]carbamate
PubChem CID118613918
Molecular FormulaC20H25F3N2O4
Molecular Weight414.42 g/mol
Exact Mass414.18
IUPAC Nametert-butyl N-[(2R,3S)-5-morpholin-4-yl-2-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-pyran-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CC(N2CCOCC2)=CO[C@@H]1c1cc(F)c(F)cc1F
InChIInChI=1S/C20H25F3N2O4/c1-20(2,3)29-19(26)24-17-8-12(25-4-6-27-7-5-25)11-28-18(17)13-9-15(22)16(23)10-14(13)21/h9-11,17-18H,4-8H2,1-3H3,(H,24,26)/t17-,18+/m0/s1
InChIKeyYQVLNPQMVHLIGZ-ZWKOTPCHSA-N
XLogP3.63
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3S)-5-morpholin-4-yl-2-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-pyran-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R,3S)-5-morpholin-4-yl-2-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-pyran-3-yl]carbamate (CID 118613918) is tert-butyl N-[(2R,3S)-5-morpholin-4-yl-2-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-pyran-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,3S)-5-morpholin-4-yl-2-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-pyran-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,3S)-5-morpholin-4-yl-2-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-pyran-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CC(N2CCOCC2)=CO[C@@H]1c1cc(F)c(F)cc1F.
What is the InChIKey of tert-butyl N-[(2R,3S)-5-morpholin-4-yl-2-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-pyran-3-yl]carbamate?
The InChIKey is YQVLNPQMVHLIGZ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H25F3N2O4/c1-20(2,3)29-19(26)24-17-8-12(25-4-6-27-7-5-25)11-28-18(17)13-9-15(22)16(23)10-14(13)21/h9-11,17-18H,4-8H2,1-3H3,(H,24,26)/t17-,18+/m0/s1.
What are the key properties of tert-butyl N-[(2R,3S)-5-morpholin-4-yl-2-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-pyran-3-yl]carbamate?
tert-butyl N-[(2R,3S)-5-morpholin-4-yl-2-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-pyran-3-yl]carbamate has a molecular weight of 414.42 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3S)-5-morpholin-4-yl-2-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-pyran-3-yl]carbamate is sourced from PubChem (CID 118613918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).