tert-butyl (3S)-3-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-6-yl)oxy]pyrrolidine-1-carboxylate

C16H20N4O4 — CID 166538422

IUPACtert-butyl (3S)-3-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-6-yl)oxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Oc2cc3c(=O)[nH]cnc3cn2)C1
InChIInChI=1S/C16H20N4O4/c1-16(2,3)24-15(22)20-5-4-10(8-20)23-13-6-11-12(7-17-13)18-9-19-14(11)21/h6-7,9-10H,4-5,8H2,1-3H3,(H,18,19,21)/t10-/m0/s1
InChIKeyLWUPFLXXPCAJER-JTQLQIEISA-N
MW332.36 g/mol
LogP1.71
Rot. Bonds2

About tert-butyl (3S)-3-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-6-yl)oxy]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-6-yl)oxy]pyrrolidine-1-carboxylate (PubChem CID 166538422) has the molecular formula C16H20N4O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-6-yl)oxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-6-yl)oxy]pyrrolidine-1-carboxylate
PubChem CID166538422
Molecular FormulaC16H20N4O4
Molecular Weight332.36 g/mol
Exact Mass332.15
IUPAC Nametert-butyl (3S)-3-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-6-yl)oxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Oc2cc3c(=O)[nH]cnc3cn2)C1
InChIInChI=1S/C16H20N4O4/c1-16(2,3)24-15(22)20-5-4-10(8-20)23-13-6-11-12(7-17-13)18-9-19-14(11)21/h6-7,9-10H,4-5,8H2,1-3H3,(H,18,19,21)/t10-/m0/s1
InChIKeyLWUPFLXXPCAJER-JTQLQIEISA-N
XLogP1.71
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3S)-3-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-6-yl)oxy]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[[4-oxo-7-(trideuteriomethoxy)-3H-quinazolin-6-yl]oxy]piperidine-1-carboxylate
CID 172784029
tert-butyl 3-[(5-methyl-2-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 24902580
tert-butyl 4-[(7-ethoxy-4-oxo-3H-quinazolin-6-yl)amino]piperidine-1-carboxylate
CID 164869876
tert-butyl 3-[(8-oxo-7H-pyrimido[5,4-d]pyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
CID 156505213
tert-butyl (3S)-3-[methyl-(8-oxo-7H-pyrimido[5,4-d]pyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
CID 156504984
tert-butyl (3R)-3-(2,6-dimethylpyrimidin-4-yl)oxypyrrolidine-1-carboxylate
CID 153376550
tert-butyl 3-[(4-oxo-3H-quinazolin-6-yl)amino]azetidine-1-carboxylate
CID 164870318
tert-butyl 3-[(3,5-dimethyl-2-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 134495004
tert-butyl 3-[methyl-(4-oxo-3H-pyrido[3,2-d]pyrimidin-6-yl)amino]pyrrolidine-1-carboxylate
CID 156504967
tert-butyl (3S)-3-[(6-amino-4-methyl-2-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 170725757
tert-butyl (3S)-3-[(5-methyl-2-pyridinyl)oxy]piperidine-1-carboxylate
CID 71634726
tert-butyl (3S)-3-[6-(cyclopropylamino)pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 97114475

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-6-yl)oxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-6-yl)oxy]pyrrolidine-1-carboxylate (CID 166538422) is tert-butyl (3S)-3-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-6-yl)oxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-6-yl)oxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-6-yl)oxy]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](Oc2cc3c(=O)[nH]cnc3cn2)C1.
What is the InChIKey of tert-butyl (3S)-3-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-6-yl)oxy]pyrrolidine-1-carboxylate?
The InChIKey is LWUPFLXXPCAJER-JTQLQIEISA-N. The full InChI is InChI=1S/C16H20N4O4/c1-16(2,3)24-15(22)20-5-4-10(8-20)23-13-6-11-12(7-17-13)18-9-19-14(11)21/h6-7,9-10H,4-5,8H2,1-3H3,(H,18,19,21)/t10-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-6-yl)oxy]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-6-yl)oxy]pyrrolidine-1-carboxylate has a molecular weight of 332.36 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(4-oxo-3H-pyrido[3,4-d]pyrimidin-6-yl)oxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 166538422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).