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

C19H27ClN4O4 — CID 155245711

IUPACmethyl (1S,5R)-3-[[4-chloro-6-[(3S)-oxolan-3-yl]oxypyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCOC(=O)N1[C@@H]2CCC[C@H]1CC(N(C)c1nc(Cl)cc(O[C@H]3CCOC3)n1)C2
InChIInChI=1S/C19H27ClN4O4/c1-23(14-8-12-4-3-5-13(9-14)24(12)19(25)26-2)18-21-16(20)10-17(22-18)28-15-6-7-27-11-15/h10,12-15H,3-9,11H2,1-2H3/t12-,13+,14?,15-/m0/s1
InChIKeyOJWUACBCKHQRAV-IXXDHKBRSA-N
MW410.90 g/mol
LogP2.89
Rot. Bonds4

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

methyl (1S,5R)-3-[[4-chloro-6-[(3S)-oxolan-3-yl]oxypyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 155245711) has the molecular formula C19H27ClN4O4 and a molecular weight of 410.90 g/mol. Its IUPAC name is methyl (1S,5R)-3-[[4-chloro-6-[(3S)-oxolan-3-yl]oxypyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5R)-3-[[4-chloro-6-[(3S)-oxolan-3-yl]oxypyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID155245711
Molecular FormulaC19H27ClN4O4
Molecular Weight410.90 g/mol
Exact Mass410.17
IUPAC Namemethyl (1S,5R)-3-[[4-chloro-6-[(3S)-oxolan-3-yl]oxypyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCOC(=O)N1[C@@H]2CCC[C@H]1CC(N(C)c1nc(Cl)cc(O[C@H]3CCOC3)n1)C2
InChIInChI=1S/C19H27ClN4O4/c1-23(14-8-12-4-3-5-13(9-14)24(12)19(25)26-2)18-21-16(20)10-17(22-18)28-15-6-7-27-11-15/h10,12-15H,3-9,11H2,1-2H3/t12-,13+,14?,15-/m0/s1
InChIKeyOJWUACBCKHQRAV-IXXDHKBRSA-N
XLogP2.89
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.90
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl (1S,5R)-3-[[4-chloro-6-[(3S)-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 methyl (1S,5R)-3-[[4-chloro-6-[(3S)-oxolan-3-yl]oxypyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of methyl (1S,5R)-3-[[4-chloro-6-[(3S)-oxolan-3-yl]oxypyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 155245711) is methyl (1S,5R)-3-[[4-chloro-6-[(3S)-oxolan-3-yl]oxypyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for methyl (1S,5R)-3-[[4-chloro-6-[(3S)-oxolan-3-yl]oxypyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for methyl (1S,5R)-3-[[4-chloro-6-[(3S)-oxolan-3-yl]oxypyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylate is COC(=O)N1[C@@H]2CCC[C@H]1CC(N(C)c1nc(Cl)cc(O[C@H]3CCOC3)n1)C2.
What is the InChIKey of methyl (1S,5R)-3-[[4-chloro-6-[(3S)-oxolan-3-yl]oxypyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is OJWUACBCKHQRAV-IXXDHKBRSA-N. The full InChI is InChI=1S/C19H27ClN4O4/c1-23(14-8-12-4-3-5-13(9-14)24(12)19(25)26-2)18-21-16(20)10-17(22-18)28-15-6-7-27-11-15/h10,12-15H,3-9,11H2,1-2H3/t12-,13+,14?,15-/m0/s1.
What are the key properties of methyl (1S,5R)-3-[[4-chloro-6-[(3S)-oxolan-3-yl]oxypyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylate?
methyl (1S,5R)-3-[[4-chloro-6-[(3S)-oxolan-3-yl]oxypyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 410.90 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5R)-3-[[4-chloro-6-[(3S)-oxolan-3-yl]oxypyrimidin-2-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 155245711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).