2-[8-(oxane-2-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid

C15H23NO4 — CID 79614863

IUPAC2-[8-(oxane-2-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
SMILESO=C(O)CC1CC2CCC(C1)N2C(=O)C1CCCCO1
InChIInChI=1S/C15H23NO4/c17-14(18)9-10-7-11-4-5-12(8-10)16(11)15(19)13-3-1-2-6-20-13/h10-13H,1-9H2,(H,17,18)
InChIKeyAFBDMJZORRPJHX-UHFFFAOYSA-N
MW281.35 g/mol
LogP1.80
Rot. Bonds3

About 2-[8-(oxane-2-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid

2-[8-(oxane-2-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid (PubChem CID 79614863) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is 2-[8-(oxane-2-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[8-(oxane-2-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
PubChem CID79614863
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name2-[8-(oxane-2-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
SMILESO=C(O)CC1CC2CCC(C1)N2C(=O)C1CCCCO1
InChIInChI=1S/C15H23NO4/c17-14(18)9-10-7-11-4-5-12(8-10)16(11)15(19)13-3-1-2-6-20-13/h10-13H,1-9H2,(H,17,18)
InChIKeyAFBDMJZORRPJHX-UHFFFAOYSA-N
XLogP1.80
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[8-[(2R)-oxolane-2-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 104855839
(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)-(oxan-2-yl)methanone
CID 80677764
(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-[(2R)-oxolan-2-yl]methanone
CID 103850249
(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-[(2S)-oxolan-2-yl]methanone
CID 103873635
2-[8-(azetidine-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79608795
2-[8-(cyclohex-3-ene-1-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79615500
3,6-diazabicyclo[3.1.1]heptan-6-yl-[(2S)-oxolan-2-yl]methanone
CID 89273584
2-[8-(cyclopentylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79606577
2-[1-[(2R)-oxolane-2-carbonyl]pyrrolidin-2-yl]acetic acid
CID 104855615
2-cyclopentyl-1-(oxan-2-yl)ethanone
CID 114969343
2-[8-[2-(azetidin-3-yl)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79608873
2-[(2R)-oxan-2-yl]acetic acid
CID 6556828

Frequently Asked Questions

What is the IUPAC name of 2-[8-(oxane-2-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The IUPAC name of 2-[8-(oxane-2-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid (CID 79614863) is 2-[8-(oxane-2-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid.
What is the SMILES notation for 2-[8-(oxane-2-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The canonical SMILES for 2-[8-(oxane-2-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid is O=C(O)CC1CC2CCC(C1)N2C(=O)C1CCCCO1.
What is the InChIKey of 2-[8-(oxane-2-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The InChIKey is AFBDMJZORRPJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4/c17-14(18)9-10-7-11-4-5-12(8-10)16(11)15(19)13-3-1-2-6-20-13/h10-13H,1-9H2,(H,17,18).
What are the key properties of 2-[8-(oxane-2-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
2-[8-(oxane-2-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid has a molecular weight of 281.35 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(oxane-2-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid is sourced from PubChem (CID 79614863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).