3-(2-oxo-1-oxa-3,9-diazaspiro[4.6]undecan-9-yl)-8-azabicyclo[3.2.1]octane-8-carboxylic acid

C16H25N3O4 — CID 146818238

IUPAC3-(2-oxo-1-oxa-3,9-diazaspiro[4.6]undecan-9-yl)-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESO=C1NCC2(CCCN(C3CC4CCC(C3)N4C(=O)O)CC2)O1
InChIInChI=1S/C16H25N3O4/c20-14-17-10-16(23-14)4-1-6-18(7-5-16)13-8-11-2-3-12(9-13)19(11)15(21)22/h11-13H,1-10H2,(H,17,20)(H,21,22)
InChIKeySBNILIWRABERBY-UHFFFAOYSA-N
MW323.39 g/mol
LogP1.62
Rot. Bonds1

About 3-(2-oxo-1-oxa-3,9-diazaspiro[4.6]undecan-9-yl)-8-azabicyclo[3.2.1]octane-8-carboxylic acid

3-(2-oxo-1-oxa-3,9-diazaspiro[4.6]undecan-9-yl)-8-azabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 146818238) has the molecular formula C16H25N3O4 and a molecular weight of 323.39 g/mol. Its IUPAC name is 3-(2-oxo-1-oxa-3,9-diazaspiro[4.6]undecan-9-yl)-8-azabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name3-(2-oxo-1-oxa-3,9-diazaspiro[4.6]undecan-9-yl)-8-azabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID146818238
Molecular FormulaC16H25N3O4
Molecular Weight323.39 g/mol
Exact Mass323.18
IUPAC Name3-(2-oxo-1-oxa-3,9-diazaspiro[4.6]undecan-9-yl)-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESO=C1NCC2(CCCN(C3CC4CCC(C3)N4C(=O)O)CC2)O1
InChIInChI=1S/C16H25N3O4/c20-14-17-10-16(23-14)4-1-6-18(7-5-16)13-8-11-2-3-12(9-13)19(11)15(21)22/h11-13H,1-10H2,(H,17,20)(H,21,22)
InChIKeySBNILIWRABERBY-UHFFFAOYSA-N
XLogP1.62
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-oxo-1-oxa-3,9-diazaspiro[4.6]undecan-9-yl)-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of 3-(2-oxo-1-oxa-3,9-diazaspiro[4.6]undecan-9-yl)-8-azabicyclo[3.2.1]octane-8-carboxylic acid (CID 146818238) is 3-(2-oxo-1-oxa-3,9-diazaspiro[4.6]undecan-9-yl)-8-azabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for 3-(2-oxo-1-oxa-3,9-diazaspiro[4.6]undecan-9-yl)-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for 3-(2-oxo-1-oxa-3,9-diazaspiro[4.6]undecan-9-yl)-8-azabicyclo[3.2.1]octane-8-carboxylic acid is O=C1NCC2(CCCN(C3CC4CCC(C3)N4C(=O)O)CC2)O1.
What is the InChIKey of 3-(2-oxo-1-oxa-3,9-diazaspiro[4.6]undecan-9-yl)-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is SBNILIWRABERBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O4/c20-14-17-10-16(23-14)4-1-6-18(7-5-16)13-8-11-2-3-12(9-13)19(11)15(21)22/h11-13H,1-10H2,(H,17,20)(H,21,22).
What are the key properties of 3-(2-oxo-1-oxa-3,9-diazaspiro[4.6]undecan-9-yl)-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
3-(2-oxo-1-oxa-3,9-diazaspiro[4.6]undecan-9-yl)-8-azabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 323.39 g/mol, XLogP of 1.62, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxo-1-oxa-3,9-diazaspiro[4.6]undecan-9-yl)-8-azabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 146818238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).