tert-butyl N-[(3R,6S)-6-[[5-(trifluoromethyl)pyrazin-2-yl]carbamoyl]oxan-3-yl]carbamate

C16H21F3N4O4 — CID 155773959

IUPACtert-butyl N-[(3R,6S)-6-[[5-(trifluoromethyl)pyrazin-2-yl]carbamoyl]oxan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CC[C@@H](C(=O)Nc2cnc(C(F)(F)F)cn2)OC1
InChIInChI=1S/C16H21F3N4O4/c1-15(2,3)27-14(25)22-9-4-5-10(26-8-9)13(24)23-12-7-20-11(6-21-12)16(17,18)19/h6-7,9-10H,4-5,8H2,1-3H3,(H,22,25)(H,21,23,24)/t9-,10+/m1/s1
InChIKeyIHVCWJZVLQJJRG-ZJUUUORDSA-N
MW390.36 g/mol
LogP2.51
Rot. Bonds3

About tert-butyl N-[(3R,6S)-6-[[5-(trifluoromethyl)pyrazin-2-yl]carbamoyl]oxan-3-yl]carbamate

tert-butyl N-[(3R,6S)-6-[[5-(trifluoromethyl)pyrazin-2-yl]carbamoyl]oxan-3-yl]carbamate (PubChem CID 155773959) has the molecular formula C16H21F3N4O4 and a molecular weight of 390.36 g/mol. Its IUPAC name is tert-butyl N-[(3R,6S)-6-[[5-(trifluoromethyl)pyrazin-2-yl]carbamoyl]oxan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,6S)-6-[[5-(trifluoromethyl)pyrazin-2-yl]carbamoyl]oxan-3-yl]carbamate
PubChem CID155773959
Molecular FormulaC16H21F3N4O4
Molecular Weight390.36 g/mol
Exact Mass390.15
IUPAC Nametert-butyl N-[(3R,6S)-6-[[5-(trifluoromethyl)pyrazin-2-yl]carbamoyl]oxan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CC[C@@H](C(=O)Nc2cnc(C(F)(F)F)cn2)OC1
InChIInChI=1S/C16H21F3N4O4/c1-15(2,3)27-14(25)22-9-4-5-10(26-8-9)13(24)23-12-7-20-11(6-21-12)16(17,18)19/h6-7,9-10H,4-5,8H2,1-3H3,(H,22,25)(H,21,23,24)/t9-,10+/m1/s1
InChIKeyIHVCWJZVLQJJRG-ZJUUUORDSA-N
XLogP2.51
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.36
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,6S)-6-[[5-(trifluoromethyl)pyrazin-2-yl]carbamoyl]oxan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,6S)-6-[[5-(trifluoromethyl)pyrazin-2-yl]carbamoyl]oxan-3-yl]carbamate (CID 155773959) is tert-butyl N-[(3R,6S)-6-[[5-(trifluoromethyl)pyrazin-2-yl]carbamoyl]oxan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,6S)-6-[[5-(trifluoromethyl)pyrazin-2-yl]carbamoyl]oxan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,6S)-6-[[5-(trifluoromethyl)pyrazin-2-yl]carbamoyl]oxan-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CC[C@@H](C(=O)Nc2cnc(C(F)(F)F)cn2)OC1.
What is the InChIKey of tert-butyl N-[(3R,6S)-6-[[5-(trifluoromethyl)pyrazin-2-yl]carbamoyl]oxan-3-yl]carbamate?
The InChIKey is IHVCWJZVLQJJRG-ZJUUUORDSA-N. The full InChI is InChI=1S/C16H21F3N4O4/c1-15(2,3)27-14(25)22-9-4-5-10(26-8-9)13(24)23-12-7-20-11(6-21-12)16(17,18)19/h6-7,9-10H,4-5,8H2,1-3H3,(H,22,25)(H,21,23,24)/t9-,10+/m1/s1.
What are the key properties of tert-butyl N-[(3R,6S)-6-[[5-(trifluoromethyl)pyrazin-2-yl]carbamoyl]oxan-3-yl]carbamate?
tert-butyl N-[(3R,6S)-6-[[5-(trifluoromethyl)pyrazin-2-yl]carbamoyl]oxan-3-yl]carbamate has a molecular weight of 390.36 g/mol, XLogP of 2.51, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,6S)-6-[[5-(trifluoromethyl)pyrazin-2-yl]carbamoyl]oxan-3-yl]carbamate is sourced from PubChem (CID 155773959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).