tert-butyl (3S)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yloxy)pyrrolidine-1-carboxylate

C16H24N4O3 — CID 57495303

IUPACtert-butyl (3S)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yloxy)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Oc2ncnc3c2CNCC3)C1
InChIInChI=1S/C16H24N4O3/c1-16(2,3)23-15(21)20-7-5-11(9-20)22-14-12-8-17-6-4-13(12)18-10-19-14/h10-11,17H,4-9H2,1-3H3/t11-/m0/s1
InChIKeySIXZYYFKGZAVHE-NSHDSACASA-N
MW320.39 g/mol
LogP1.51
Rot. Bonds2

About tert-butyl (3S)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yloxy)pyrrolidine-1-carboxylate

tert-butyl (3S)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yloxy)pyrrolidine-1-carboxylate (PubChem CID 57495303) has the molecular formula C16H24N4O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is tert-butyl (3S)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yloxy)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yloxy)pyrrolidine-1-carboxylate
PubChem CID57495303
Molecular FormulaC16H24N4O3
Molecular Weight320.39 g/mol
Exact Mass320.18
IUPAC Nametert-butyl (3S)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yloxy)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Oc2ncnc3c2CNCC3)C1
InChIInChI=1S/C16H24N4O3/c1-16(2,3)23-15(21)20-7-5-11(9-20)22-14-12-8-17-6-4-13(12)18-10-19-14/h10-11,17H,4-9H2,1-3H3/t11-/m0/s1
InChIKeySIXZYYFKGZAVHE-NSHDSACASA-N
XLogP1.51
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3S)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yloxy)pyrrolidine-1-carboxylate with MolForge

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Related Compounds

4-ethoxy-5H,6H,7H,8H-pyrido[4,3-d]pyrimidine
CID 50988019
4-ethoxy-6-(2-methoxyethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 53538543
N-Ethyl-4-{5H,6H,8H,9H-oxepino[4,5-D]pyrimidin-4-yloxy}piperidine-1-carboxamide
CID 132336727
tert-butyl (8S)-8-(6-ethyl-5-fluoropyrimidin-4-yl)oxy-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 68337991
[3-[[6-[4-methoxy-5-(trifluoromethyl)-2H-pyrimidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-morpholin-4-ylmethanone
CID 126482946
[3-[[6-[6-methoxy-5-(trifluoromethyl)-4H-pyrimidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-morpholin-4-ylmethanone
CID 126482947
[3-[[6-[6-methoxy-5-(trifluoromethyl)-4H-pyrimidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(oxan-4-yl)methanone
CID 126483040
[3-[[6-[6-amino-5-(trifluoromethyl)-4H-pyrimidin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(oxan-4-yl)methanone
CID 126483259
2-Fluoro-4-propan-2-yloxy-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 172576404
4-(2,2,2-Trifluoroethoxy)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 81222509
4-(1,1,1-Trifluoropropan-2-yloxy)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 81223475
4-(2,2-Difluoroethoxy)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 82006775

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yloxy)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yloxy)pyrrolidine-1-carboxylate (CID 57495303) is tert-butyl (3S)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yloxy)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yloxy)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yloxy)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](Oc2ncnc3c2CNCC3)C1.
What is the InChIKey of tert-butyl (3S)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yloxy)pyrrolidine-1-carboxylate?
The InChIKey is SIXZYYFKGZAVHE-NSHDSACASA-N. The full InChI is InChI=1S/C16H24N4O3/c1-16(2,3)23-15(21)20-7-5-11(9-20)22-14-12-8-17-6-4-13(12)18-10-19-14/h10-11,17H,4-9H2,1-3H3/t11-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yloxy)pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yloxy)pyrrolidine-1-carboxylate has a molecular weight of 320.39 g/mol, XLogP of 1.51, 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-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yloxy)pyrrolidine-1-carboxylate is sourced from PubChem (CID 57495303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).