tert-butyl 7-[2-(5-methoxy-2-pyridinyl)acetyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

C20H29N3O4 — CID 58438449

IUPACtert-butyl 7-[2-(5-methoxy-2-pyridinyl)acetyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
SMILESCOc1ccc(CC(=O)N2CCC3(CC2)CN(C(=O)OC(C)(C)C)C3)nc1
InChIInChI=1S/C20H29N3O4/c1-19(2,3)27-18(25)23-13-20(14-23)7-9-22(10-8-20)17(24)11-15-5-6-16(26-4)12-21-15/h5-6,12H,7-11,13-14H2,1-4H3
InChIKeyKMPAFOAKJLUPBX-UHFFFAOYSA-N
MW375.47 g/mol
LogP2.49
Rot. Bonds3

About tert-butyl 7-[2-(5-methoxy-2-pyridinyl)acetyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

tert-butyl 7-[2-(5-methoxy-2-pyridinyl)acetyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (PubChem CID 58438449) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is tert-butyl 7-[2-(5-methoxy-2-pyridinyl)acetyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[2-(5-methoxy-2-pyridinyl)acetyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
PubChem CID58438449
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC Nametert-butyl 7-[2-(5-methoxy-2-pyridinyl)acetyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
SMILESCOc1ccc(CC(=O)N2CCC3(CC2)CN(C(=O)OC(C)(C)C)C3)nc1
InChIInChI=1S/C20H29N3O4/c1-19(2,3)27-18(25)23-13-20(14-23)7-9-22(10-8-20)17(24)11-15-5-6-16(26-4)12-21-15/h5-6,12H,7-11,13-14H2,1-4H3
InChIKeyKMPAFOAKJLUPBX-UHFFFAOYSA-N
XLogP2.49
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[2-(5-methoxy-2-pyridinyl)acetyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The IUPAC name of tert-butyl 7-[2-(5-methoxy-2-pyridinyl)acetyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (CID 58438449) is tert-butyl 7-[2-(5-methoxy-2-pyridinyl)acetyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.
What is the SMILES notation for tert-butyl 7-[2-(5-methoxy-2-pyridinyl)acetyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The canonical SMILES for tert-butyl 7-[2-(5-methoxy-2-pyridinyl)acetyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is COc1ccc(CC(=O)N2CCC3(CC2)CN(C(=O)OC(C)(C)C)C3)nc1.
What is the InChIKey of tert-butyl 7-[2-(5-methoxy-2-pyridinyl)acetyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The InChIKey is KMPAFOAKJLUPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4/c1-19(2,3)27-18(25)23-13-20(14-23)7-9-22(10-8-20)17(24)11-15-5-6-16(26-4)12-21-15/h5-6,12H,7-11,13-14H2,1-4H3.
What are the key properties of tert-butyl 7-[2-(5-methoxy-2-pyridinyl)acetyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
tert-butyl 7-[2-(5-methoxy-2-pyridinyl)acetyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate has a molecular weight of 375.47 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[2-(5-methoxy-2-pyridinyl)acetyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 58438449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).