tert-butyl-[2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]ethyl]carbamic acid

C15H21F3N4O2 — CID 66661127

IUPACtert-butyl-[2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]ethyl]carbamic acid
SMILESCC(C)(C)N(CCC1CN(c2nccc(C(F)(F)F)n2)C1)C(=O)O
InChIInChI=1S/C15H21F3N4O2/c1-14(2,3)22(13(23)24)7-5-10-8-21(9-10)12-19-6-4-11(20-12)15(16,17)18/h4,6,10H,5,7-9H2,1-3H3,(H,23,24)
InChIKeySGFBULUKZWCMPL-UHFFFAOYSA-N
MW346.35 g/mol
LogP3.10
Rot. Bonds4

About tert-butyl-[2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]ethyl]carbamic acid

tert-butyl-[2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]ethyl]carbamic acid (PubChem CID 66661127) has the molecular formula C15H21F3N4O2 and a molecular weight of 346.35 g/mol. Its IUPAC name is tert-butyl-[2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]ethyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]ethyl]carbamic acid
PubChem CID66661127
Molecular FormulaC15H21F3N4O2
Molecular Weight346.35 g/mol
Exact Mass346.16
IUPAC Nametert-butyl-[2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]ethyl]carbamic acid
SMILESCC(C)(C)N(CCC1CN(c2nccc(C(F)(F)F)n2)C1)C(=O)O
InChIInChI=1S/C15H21F3N4O2/c1-14(2,3)22(13(23)24)7-5-10-8-21(9-10)12-19-6-4-11(20-12)15(16,17)18/h4,6,10H,5,7-9H2,1-3H3,(H,23,24)
InChIKeySGFBULUKZWCMPL-UHFFFAOYSA-N
XLogP3.10
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]ethyl]carbamic acid?
The IUPAC name of tert-butyl-[2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]ethyl]carbamic acid (CID 66661127) is tert-butyl-[2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]ethyl]carbamic acid.
What is the SMILES notation for tert-butyl-[2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]ethyl]carbamic acid?
The canonical SMILES for tert-butyl-[2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]ethyl]carbamic acid is CC(C)(C)N(CCC1CN(c2nccc(C(F)(F)F)n2)C1)C(=O)O.
What is the InChIKey of tert-butyl-[2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]ethyl]carbamic acid?
The InChIKey is SGFBULUKZWCMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N4O2/c1-14(2,3)22(13(23)24)7-5-10-8-21(9-10)12-19-6-4-11(20-12)15(16,17)18/h4,6,10H,5,7-9H2,1-3H3,(H,23,24).
What are the key properties of tert-butyl-[2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]ethyl]carbamic acid?
tert-butyl-[2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]ethyl]carbamic acid has a molecular weight of 346.35 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-[1-[4-(trifluoromethyl)pyrimidin-2-yl]azetidin-3-yl]ethyl]carbamic acid is sourced from PubChem (CID 66661127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).