ethyl (1S,5R)-3-[[4-chloro-6-[(3R)-oxolan-3-yl]oxypyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylate

C20H29ClN4O4 — CID 155245971

IUPACethyl (1S,5R)-3-[[4-chloro-6-[(3R)-oxolan-3-yl]oxypyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCCOC(=O)N1[C@@H]2CCC[C@H]1CC(N(C)c1nc(Cl)cc(O[C@@H]3CCOC3)n1)C2
InChIInChI=1S/C20H29ClN4O4/c1-3-28-20(26)25-13-5-4-6-14(25)10-15(9-13)24(2)19-22-17(21)11-18(23-19)29-16-7-8-27-12-16/h11,13-16H,3-10,12H2,1-2H3/t13-,14+,15?,16-/m1/s1
InChIKeyOBGHOUZUHHUUIA-VFSICIBPSA-N
MW424.93 g/mol
LogP3.28
Rot. Bonds5

About ethyl (1S,5R)-3-[[4-chloro-6-[(3R)-oxolan-3-yl]oxypyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylate

ethyl (1S,5R)-3-[[4-chloro-6-[(3R)-oxolan-3-yl]oxypyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 155245971) has the molecular formula C20H29ClN4O4 and a molecular weight of 424.93 g/mol. Its IUPAC name is ethyl (1S,5R)-3-[[4-chloro-6-[(3R)-oxolan-3-yl]oxypyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nameethyl (1S,5R)-3-[[4-chloro-6-[(3R)-oxolan-3-yl]oxypyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID155245971
Molecular FormulaC20H29ClN4O4
Molecular Weight424.93 g/mol
Exact Mass424.19
IUPAC Nameethyl (1S,5R)-3-[[4-chloro-6-[(3R)-oxolan-3-yl]oxypyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCCOC(=O)N1[C@@H]2CCC[C@H]1CC(N(C)c1nc(Cl)cc(O[C@@H]3CCOC3)n1)C2
InChIInChI=1S/C20H29ClN4O4/c1-3-28-20(26)25-13-5-4-6-14(25)10-15(9-13)24(2)19-22-17(21)11-18(23-19)29-16-7-8-27-12-16/h11,13-16H,3-10,12H2,1-2H3/t13-,14+,15?,16-/m1/s1
InChIKeyOBGHOUZUHHUUIA-VFSICIBPSA-N
XLogP3.28
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.93
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl (1S,5R)-3-[[4-chloro-6-[(3R)-oxolan-3-yl]oxypyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,5R)-3-[[4-chloro-6-[(3R)-oxolan-3-yl]oxypyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of ethyl (1S,5R)-3-[[4-chloro-6-[(3R)-oxolan-3-yl]oxypyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 155245971) is ethyl (1S,5R)-3-[[4-chloro-6-[(3R)-oxolan-3-yl]oxypyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for ethyl (1S,5R)-3-[[4-chloro-6-[(3R)-oxolan-3-yl]oxypyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for ethyl (1S,5R)-3-[[4-chloro-6-[(3R)-oxolan-3-yl]oxypyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylate is CCOC(=O)N1[C@@H]2CCC[C@H]1CC(N(C)c1nc(Cl)cc(O[C@@H]3CCOC3)n1)C2.
What is the InChIKey of ethyl (1S,5R)-3-[[4-chloro-6-[(3R)-oxolan-3-yl]oxypyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is OBGHOUZUHHUUIA-VFSICIBPSA-N. The full InChI is InChI=1S/C20H29ClN4O4/c1-3-28-20(26)25-13-5-4-6-14(25)10-15(9-13)24(2)19-22-17(21)11-18(23-19)29-16-7-8-27-12-16/h11,13-16H,3-10,12H2,1-2H3/t13-,14+,15?,16-/m1/s1.
What are the key properties of ethyl (1S,5R)-3-[[4-chloro-6-[(3R)-oxolan-3-yl]oxypyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
ethyl (1S,5R)-3-[[4-chloro-6-[(3R)-oxolan-3-yl]oxypyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 424.93 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,5R)-3-[[4-chloro-6-[(3R)-oxolan-3-yl]oxypyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 155245971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).