tert-butyl (3R)-3-[(2S)-2-[[(1S)-1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]amino]propyl]morpholine-4-carboxylate

C21H35F3N4O3 — CID 97309921

IUPACtert-butyl (3R)-3-[(2S)-2-[[(1S)-1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]amino]propyl]morpholine-4-carboxylate
SMILESCc1nn(CC(F)(F)F)c(C)c1[C@H](C)N[C@@H](C)C[C@@H]1COCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H35F3N4O3/c1-13(10-17-11-30-9-8-27(17)19(29)31-20(5,6)7)25-14(2)18-15(3)26-28(16(18)4)12-21(22,23)24/h13-14,17,25H,8-12H2,1-7H3/t13-,14-,17+/m0/s1
InChIKeyNVLHNRBGXRTCBC-GRDNDAEWSA-N
MW448.53 g/mol
LogP4.13
Rot. Bonds6

About tert-butyl (3R)-3-[(2S)-2-[[(1S)-1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]amino]propyl]morpholine-4-carboxylate

tert-butyl (3R)-3-[(2S)-2-[[(1S)-1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]amino]propyl]morpholine-4-carboxylate (PubChem CID 97309921) has the molecular formula C21H35F3N4O3 and a molecular weight of 448.53 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(2S)-2-[[(1S)-1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]amino]propyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(2S)-2-[[(1S)-1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]amino]propyl]morpholine-4-carboxylate
PubChem CID97309921
Molecular FormulaC21H35F3N4O3
Molecular Weight448.53 g/mol
Exact Mass448.27
IUPAC Nametert-butyl (3R)-3-[(2S)-2-[[(1S)-1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]amino]propyl]morpholine-4-carboxylate
SMILESCc1nn(CC(F)(F)F)c(C)c1[C@H](C)N[C@@H](C)C[C@@H]1COCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H35F3N4O3/c1-13(10-17-11-30-9-8-27(17)19(29)31-20(5,6)7)25-14(2)18-15(3)26-28(16(18)4)12-21(22,23)24/h13-14,17,25H,8-12H2,1-7H3/t13-,14-,17+/m0/s1
InChIKeyNVLHNRBGXRTCBC-GRDNDAEWSA-N
XLogP4.13
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3R)-3-[(2S)-2-[[(1S)-1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]amino]propyl]morpholine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(2S)-2-[[(1S)-1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]amino]propyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[(2S)-2-[[(1S)-1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]amino]propyl]morpholine-4-carboxylate (CID 97309921) is tert-butyl (3R)-3-[(2S)-2-[[(1S)-1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]amino]propyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[(2S)-2-[[(1S)-1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]amino]propyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[(2S)-2-[[(1S)-1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]amino]propyl]morpholine-4-carboxylate is Cc1nn(CC(F)(F)F)c(C)c1[C@H](C)N[C@@H](C)C[C@@H]1COCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3R)-3-[(2S)-2-[[(1S)-1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]amino]propyl]morpholine-4-carboxylate?
The InChIKey is NVLHNRBGXRTCBC-GRDNDAEWSA-N. The full InChI is InChI=1S/C21H35F3N4O3/c1-13(10-17-11-30-9-8-27(17)19(29)31-20(5,6)7)25-14(2)18-15(3)26-28(16(18)4)12-21(22,23)24/h13-14,17,25H,8-12H2,1-7H3/t13-,14-,17+/m0/s1.
What are the key properties of tert-butyl (3R)-3-[(2S)-2-[[(1S)-1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]amino]propyl]morpholine-4-carboxylate?
tert-butyl (3R)-3-[(2S)-2-[[(1S)-1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]amino]propyl]morpholine-4-carboxylate has a molecular weight of 448.53 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(2S)-2-[[(1S)-1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]amino]propyl]morpholine-4-carboxylate is sourced from PubChem (CID 97309921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).