tert-butyl 3-[(1R)-1-[[4-(3-amino-1H-pyrazol-5-yl)-5-methoxy-3-pyridinyl]oxy]ethyl]azetidine-1-carboxylate

C19H27N5O4 — CID 164938364

IUPACtert-butyl 3-[(1R)-1-[[4-(3-amino-1H-pyrazol-5-yl)-5-methoxy-3-pyridinyl]oxy]ethyl]azetidine-1-carboxylate
SMILESCOc1cncc(O[C@H](C)C2CN(C(=O)OC(C)(C)C)C2)c1-c1cc(N)n[nH]1
InChIInChI=1S/C19H27N5O4/c1-11(12-9-24(10-12)18(25)28-19(2,3)4)27-15-8-21-7-14(26-5)17(15)13-6-16(20)23-22-13/h6-8,11-12H,9-10H2,1-5H3,(H3,20,22,23)/t11-/m1/s1
InChIKeyYFOLBSDXPNCFAZ-LLVKDONJSA-N
MW389.46 g/mol
LogP2.70
Rot. Bonds5

About tert-butyl 3-[(1R)-1-[[4-(3-amino-1H-pyrazol-5-yl)-5-methoxy-3-pyridinyl]oxy]ethyl]azetidine-1-carboxylate

tert-butyl 3-[(1R)-1-[[4-(3-amino-1H-pyrazol-5-yl)-5-methoxy-3-pyridinyl]oxy]ethyl]azetidine-1-carboxylate (PubChem CID 164938364) has the molecular formula C19H27N5O4 and a molecular weight of 389.46 g/mol. Its IUPAC name is tert-butyl 3-[(1R)-1-[[4-(3-amino-1H-pyrazol-5-yl)-5-methoxy-3-pyridinyl]oxy]ethyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(1R)-1-[[4-(3-amino-1H-pyrazol-5-yl)-5-methoxy-3-pyridinyl]oxy]ethyl]azetidine-1-carboxylate
PubChem CID164938364
Molecular FormulaC19H27N5O4
Molecular Weight389.46 g/mol
Exact Mass389.21
IUPAC Nametert-butyl 3-[(1R)-1-[[4-(3-amino-1H-pyrazol-5-yl)-5-methoxy-3-pyridinyl]oxy]ethyl]azetidine-1-carboxylate
SMILESCOc1cncc(O[C@H](C)C2CN(C(=O)OC(C)(C)C)C2)c1-c1cc(N)n[nH]1
InChIInChI=1S/C19H27N5O4/c1-11(12-9-24(10-12)18(25)28-19(2,3)4)27-15-8-21-7-14(26-5)17(15)13-6-16(20)23-22-13/h6-8,11-12H,9-10H2,1-5H3,(H3,20,22,23)/t11-/m1/s1
InChIKeyYFOLBSDXPNCFAZ-LLVKDONJSA-N
XLogP2.70
TPSA115.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(1R)-1-[[4-(3-amino-1H-pyrazol-5-yl)-5-methoxy-3-pyridinyl]oxy]ethyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(1R)-1-[[4-(3-amino-1H-pyrazol-5-yl)-5-methoxy-3-pyridinyl]oxy]ethyl]azetidine-1-carboxylate (CID 164938364) is tert-butyl 3-[(1R)-1-[[4-(3-amino-1H-pyrazol-5-yl)-5-methoxy-3-pyridinyl]oxy]ethyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(1R)-1-[[4-(3-amino-1H-pyrazol-5-yl)-5-methoxy-3-pyridinyl]oxy]ethyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(1R)-1-[[4-(3-amino-1H-pyrazol-5-yl)-5-methoxy-3-pyridinyl]oxy]ethyl]azetidine-1-carboxylate is COc1cncc(O[C@H](C)C2CN(C(=O)OC(C)(C)C)C2)c1-c1cc(N)n[nH]1.
What is the InChIKey of tert-butyl 3-[(1R)-1-[[4-(3-amino-1H-pyrazol-5-yl)-5-methoxy-3-pyridinyl]oxy]ethyl]azetidine-1-carboxylate?
The InChIKey is YFOLBSDXPNCFAZ-LLVKDONJSA-N. The full InChI is InChI=1S/C19H27N5O4/c1-11(12-9-24(10-12)18(25)28-19(2,3)4)27-15-8-21-7-14(26-5)17(15)13-6-16(20)23-22-13/h6-8,11-12H,9-10H2,1-5H3,(H3,20,22,23)/t11-/m1/s1.
What are the key properties of tert-butyl 3-[(1R)-1-[[4-(3-amino-1H-pyrazol-5-yl)-5-methoxy-3-pyridinyl]oxy]ethyl]azetidine-1-carboxylate?
tert-butyl 3-[(1R)-1-[[4-(3-amino-1H-pyrazol-5-yl)-5-methoxy-3-pyridinyl]oxy]ethyl]azetidine-1-carboxylate has a molecular weight of 389.46 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(1R)-1-[[4-(3-amino-1H-pyrazol-5-yl)-5-methoxy-3-pyridinyl]oxy]ethyl]azetidine-1-carboxylate is sourced from PubChem (CID 164938364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).