tert-butyl-[(3R)-1-[5-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]carbamic acid

C14H19F3N4O2 — CID 155168124

IUPACtert-butyl-[(3R)-1-[5-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@@H]1CCN(c2ncc(C(F)(F)F)cn2)C1
InChIInChI=1S/C14H19F3N4O2/c1-13(2,3)21(12(22)23)10-4-5-20(8-10)11-18-6-9(7-19-11)14(15,16)17/h6-7,10H,4-5,8H2,1-3H3,(H,22,23)/t10-/m1/s1
InChIKeyLLGVDVIOQJTBSA-SNVBAGLBSA-N
MW332.33 g/mol
LogP2.85
Rot. Bonds2

About tert-butyl-[(3R)-1-[5-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]carbamic acid

tert-butyl-[(3R)-1-[5-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]carbamic acid (PubChem CID 155168124) has the molecular formula C14H19F3N4O2 and a molecular weight of 332.33 g/mol. Its IUPAC name is tert-butyl-[(3R)-1-[5-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(3R)-1-[5-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]carbamic acid
PubChem CID155168124
Molecular FormulaC14H19F3N4O2
Molecular Weight332.33 g/mol
Exact Mass332.15
IUPAC Nametert-butyl-[(3R)-1-[5-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@@H]1CCN(c2ncc(C(F)(F)F)cn2)C1
InChIInChI=1S/C14H19F3N4O2/c1-13(2,3)21(12(22)23)10-4-5-20(8-10)11-18-6-9(7-19-11)14(15,16)17/h6-7,10H,4-5,8H2,1-3H3,(H,22,23)/t10-/m1/s1
InChIKeyLLGVDVIOQJTBSA-SNVBAGLBSA-N
XLogP2.85
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(3R)-1-[5-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]carbamic acid?
The IUPAC name of tert-butyl-[(3R)-1-[5-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]carbamic acid (CID 155168124) is tert-butyl-[(3R)-1-[5-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(3R)-1-[5-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(3R)-1-[5-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]carbamic acid is CC(C)(C)N(C(=O)O)[C@@H]1CCN(c2ncc(C(F)(F)F)cn2)C1.
What is the InChIKey of tert-butyl-[(3R)-1-[5-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]carbamic acid?
The InChIKey is LLGVDVIOQJTBSA-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H19F3N4O2/c1-13(2,3)21(12(22)23)10-4-5-20(8-10)11-18-6-9(7-19-11)14(15,16)17/h6-7,10H,4-5,8H2,1-3H3,(H,22,23)/t10-/m1/s1.
What are the key properties of tert-butyl-[(3R)-1-[5-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]carbamic acid?
tert-butyl-[(3R)-1-[5-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]carbamic acid has a molecular weight of 332.33 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(3R)-1-[5-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 155168124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).