tert-butyl N-[[(2R)-1-(2-bromo-5-methylpyrimidine-4-carbonyl)-5,5-difluoropiperidin-2-yl]methyl]carbamate

C17H23BrF2N4O3 — CID 169036137

IUPACtert-butyl N-[[(2R)-1-(2-bromo-5-methylpyrimidine-4-carbonyl)-5,5-difluoropiperidin-2-yl]methyl]carbamate
SMILESCc1cnc(Br)nc1C(=O)N1CC(F)(F)CC[C@@H]1CNC(=O)OC(C)(C)C
InChIInChI=1S/C17H23BrF2N4O3/c1-10-7-21-14(18)23-12(10)13(25)24-9-17(19,20)6-5-11(24)8-22-15(26)27-16(2,3)4/h7,11H,5-6,8-9H2,1-4H3,(H,22,26)/t11-/m1/s1
InChIKeyBPNALZARRZPTAD-LLVKDONJSA-N
MW449.30 g/mol
LogP3.31
Rot. Bonds3

About tert-butyl N-[[(2R)-1-(2-bromo-5-methylpyrimidine-4-carbonyl)-5,5-difluoropiperidin-2-yl]methyl]carbamate

tert-butyl N-[[(2R)-1-(2-bromo-5-methylpyrimidine-4-carbonyl)-5,5-difluoropiperidin-2-yl]methyl]carbamate (PubChem CID 169036137) has the molecular formula C17H23BrF2N4O3 and a molecular weight of 449.30 g/mol. Its IUPAC name is tert-butyl N-[[(2R)-1-(2-bromo-5-methylpyrimidine-4-carbonyl)-5,5-difluoropiperidin-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(2R)-1-(2-bromo-5-methylpyrimidine-4-carbonyl)-5,5-difluoropiperidin-2-yl]methyl]carbamate
PubChem CID169036137
Molecular FormulaC17H23BrF2N4O3
Molecular Weight449.30 g/mol
Exact Mass448.09
IUPAC Nametert-butyl N-[[(2R)-1-(2-bromo-5-methylpyrimidine-4-carbonyl)-5,5-difluoropiperidin-2-yl]methyl]carbamate
SMILESCc1cnc(Br)nc1C(=O)N1CC(F)(F)CC[C@@H]1CNC(=O)OC(C)(C)C
InChIInChI=1S/C17H23BrF2N4O3/c1-10-7-21-14(18)23-12(10)13(25)24-9-17(19,20)6-5-11(24)8-22-15(26)27-16(2,3)4/h7,11H,5-6,8-9H2,1-4H3,(H,22,26)/t11-/m1/s1
InChIKeyBPNALZARRZPTAD-LLVKDONJSA-N
XLogP3.31
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.30
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(2R)-1-(2-bromo-5-methylpyrimidine-4-carbonyl)-5,5-difluoropiperidin-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(2R)-1-(2-bromo-5-methylpyrimidine-4-carbonyl)-5,5-difluoropiperidin-2-yl]methyl]carbamate (CID 169036137) is tert-butyl N-[[(2R)-1-(2-bromo-5-methylpyrimidine-4-carbonyl)-5,5-difluoropiperidin-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(2R)-1-(2-bromo-5-methylpyrimidine-4-carbonyl)-5,5-difluoropiperidin-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(2R)-1-(2-bromo-5-methylpyrimidine-4-carbonyl)-5,5-difluoropiperidin-2-yl]methyl]carbamate is Cc1cnc(Br)nc1C(=O)N1CC(F)(F)CC[C@@H]1CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[(2R)-1-(2-bromo-5-methylpyrimidine-4-carbonyl)-5,5-difluoropiperidin-2-yl]methyl]carbamate?
The InChIKey is BPNALZARRZPTAD-LLVKDONJSA-N. The full InChI is InChI=1S/C17H23BrF2N4O3/c1-10-7-21-14(18)23-12(10)13(25)24-9-17(19,20)6-5-11(24)8-22-15(26)27-16(2,3)4/h7,11H,5-6,8-9H2,1-4H3,(H,22,26)/t11-/m1/s1.
What are the key properties of tert-butyl N-[[(2R)-1-(2-bromo-5-methylpyrimidine-4-carbonyl)-5,5-difluoropiperidin-2-yl]methyl]carbamate?
tert-butyl N-[[(2R)-1-(2-bromo-5-methylpyrimidine-4-carbonyl)-5,5-difluoropiperidin-2-yl]methyl]carbamate has a molecular weight of 449.30 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(2R)-1-(2-bromo-5-methylpyrimidine-4-carbonyl)-5,5-difluoropiperidin-2-yl]methyl]carbamate is sourced from PubChem (CID 169036137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).