tert-butyl N-[(3R)-1-[6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]carbamate

C14H19F3N4O2 — CID 56965609

IUPACtert-butyl N-[(3R)-1-[6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCN(c2cc(C(F)(F)F)ncn2)C1
InChIInChI=1S/C14H19F3N4O2/c1-13(2,3)23-12(22)20-9-4-5-21(7-9)11-6-10(14(15,16)17)18-8-19-11/h6,8-9H,4-5,7H2,1-3H3,(H,20,22)/t9-/m1/s1
InChIKeyKZIBDILKNONISF-SECBINFHSA-N
MW332.33 g/mol
LogP2.60
Rot. Bonds2

About tert-butyl N-[(3R)-1-[6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]carbamate (PubChem CID 56965609) has the molecular formula C14H19F3N4O2 and a molecular weight of 332.33 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]carbamate
PubChem CID56965609
Molecular FormulaC14H19F3N4O2
Molecular Weight332.33 g/mol
Exact Mass332.15
IUPAC Nametert-butyl N-[(3R)-1-[6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCN(c2cc(C(F)(F)F)ncn2)C1
InChIInChI=1S/C14H19F3N4O2/c1-13(2,3)23-12(22)20-9-4-5-21(7-9)11-6-10(14(15,16)17)18-8-19-11/h6,8-9H,4-5,7H2,1-3H3,(H,20,22)/t9-/m1/s1
InChIKeyKZIBDILKNONISF-SECBINFHSA-N
XLogP2.60
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]carbamate (CID 56965609) is tert-butyl N-[(3R)-1-[6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCN(c2cc(C(F)(F)F)ncn2)C1.
What is the InChIKey of tert-butyl N-[(3R)-1-[6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]carbamate?
The InChIKey is KZIBDILKNONISF-SECBINFHSA-N. The full InChI is InChI=1S/C14H19F3N4O2/c1-13(2,3)23-12(22)20-9-4-5-21(7-9)11-6-10(14(15,16)17)18-8-19-11/h6,8-9H,4-5,7H2,1-3H3,(H,20,22)/t9-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-[6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]carbamate has a molecular weight of 332.33 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 56965609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).