tert-butyl 4-[(3R)-3-fluoropyrrolidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

C16H23FN4O2 — CID 142599647

IUPACtert-butyl 4-[(3R)-3-fluoropyrrolidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(ncnc2N2CC[C@@H](F)C2)C1
InChIInChI=1S/C16H23FN4O2/c1-16(2,3)23-15(22)21-7-5-12-13(9-21)18-10-19-14(12)20-6-4-11(17)8-20/h10-11H,4-9H2,1-3H3/t11-/m1/s1
InChIKeyNUUATCKOLUXWHK-LLVKDONJSA-N
MW322.38 g/mol
LogP2.32
Rot. Bonds1

About tert-butyl 4-[(3R)-3-fluoropyrrolidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

tert-butyl 4-[(3R)-3-fluoropyrrolidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 142599647) has the molecular formula C16H23FN4O2 and a molecular weight of 322.38 g/mol. Its IUPAC name is tert-butyl 4-[(3R)-3-fluoropyrrolidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3R)-3-fluoropyrrolidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID142599647
Molecular FormulaC16H23FN4O2
Molecular Weight322.38 g/mol
Exact Mass322.18
IUPAC Nametert-butyl 4-[(3R)-3-fluoropyrrolidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(ncnc2N2CC[C@@H](F)C2)C1
InChIInChI=1S/C16H23FN4O2/c1-16(2,3)23-15(22)21-7-5-12-13(9-21)18-10-19-14(12)20-6-4-11(17)8-20/h10-11H,4-9H2,1-3H3/t11-/m1/s1
InChIKeyNUUATCKOLUXWHK-LLVKDONJSA-N
XLogP2.32
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[(3R)-3-fluoropyrrolidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3R)-3-fluoropyrrolidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of tert-butyl 4-[(3R)-3-fluoropyrrolidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 142599647) is tert-butyl 4-[(3R)-3-fluoropyrrolidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3R)-3-fluoropyrrolidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for tert-butyl 4-[(3R)-3-fluoropyrrolidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is CC(C)(C)OC(=O)N1CCc2c(ncnc2N2CC[C@@H](F)C2)C1.
What is the InChIKey of tert-butyl 4-[(3R)-3-fluoropyrrolidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is NUUATCKOLUXWHK-LLVKDONJSA-N. The full InChI is InChI=1S/C16H23FN4O2/c1-16(2,3)23-15(22)21-7-5-12-13(9-21)18-10-19-14(12)20-6-4-11(17)8-20/h10-11H,4-9H2,1-3H3/t11-/m1/s1.
What are the key properties of tert-butyl 4-[(3R)-3-fluoropyrrolidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
tert-butyl 4-[(3R)-3-fluoropyrrolidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 322.38 g/mol, XLogP of 2.32, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3R)-3-fluoropyrrolidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 142599647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).