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

C14H20F2N4O2 — CID 126850027

IUPACtert-butyl N-[1-[6-(difluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2cc(C(F)F)ncn2)C1
InChIInChI=1S/C14H20F2N4O2/c1-14(2,3)22-13(21)19-9-4-5-20(7-9)11-6-10(12(15)16)17-8-18-11/h6,8-9,12H,4-5,7H2,1-3H3,(H,19,21)
InChIKeyHHMPZXRVOQLCJQ-UHFFFAOYSA-N
MW314.34 g/mol
LogP2.52
Rot. Bonds3

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

tert-butyl N-[1-[6-(difluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]carbamate (PubChem CID 126850027) has the molecular formula C14H20F2N4O2 and a molecular weight of 314.34 g/mol. Its IUPAC name is tert-butyl N-[1-[6-(difluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[6-(difluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]carbamate
PubChem CID126850027
Molecular FormulaC14H20F2N4O2
Molecular Weight314.34 g/mol
Exact Mass314.16
IUPAC Nametert-butyl N-[1-[6-(difluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2cc(C(F)F)ncn2)C1
InChIInChI=1S/C14H20F2N4O2/c1-14(2,3)22-13(21)19-9-4-5-20(7-9)11-6-10(12(15)16)17-8-18-11/h6,8-9,12H,4-5,7H2,1-3H3,(H,19,21)
InChIKeyHHMPZXRVOQLCJQ-UHFFFAOYSA-N
XLogP2.52
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[6-(difluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[6-(difluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]carbamate (CID 126850027) is tert-butyl N-[1-[6-(difluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[6-(difluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[6-(difluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(c2cc(C(F)F)ncn2)C1.
What is the InChIKey of tert-butyl N-[1-[6-(difluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]carbamate?
The InChIKey is HHMPZXRVOQLCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N4O2/c1-14(2,3)22-13(21)19-9-4-5-20(7-9)11-6-10(12(15)16)17-8-18-11/h6,8-9,12H,4-5,7H2,1-3H3,(H,19,21).
What are the key properties of tert-butyl N-[1-[6-(difluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[6-(difluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]carbamate has a molecular weight of 314.34 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[6-(difluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 126850027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).