2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)butanoic acid

C11H20N2O2 — CID 115314252

IUPAC2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)butanoic acid
SMILESCCC(C(=O)O)N1CCC2CCC(C1)N2
InChIInChI=1S/C11H20N2O2/c1-2-10(11(14)15)13-6-5-8-3-4-9(7-13)12-8/h8-10,12H,2-7H2,1H3,(H,14,15)
InChIKeyKYCOVRRVWWEDDG-UHFFFAOYSA-N
MW212.29 g/mol
LogP0.68
Rot. Bonds3

About 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)butanoic acid

2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)butanoic acid (PubChem CID 115314252) has the molecular formula C11H20N2O2 and a molecular weight of 212.29 g/mol. Its IUPAC name is 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)butanoic acid.

Molecular Properties

Compound Name2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)butanoic acid
PubChem CID115314252
Molecular FormulaC11H20N2O2
Molecular Weight212.29 g/mol
Exact Mass212.15
IUPAC Name2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)butanoic acid
SMILESCCC(C(=O)O)N1CCC2CCC(C1)N2
InChIInChI=1S/C11H20N2O2/c1-2-10(11(14)15)13-6-5-8-3-4-9(7-13)12-8/h8-10,12H,2-7H2,1H3,(H,14,15)
InChIKeyKYCOVRRVWWEDDG-UHFFFAOYSA-N
XLogP0.68
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)pentanoate
CID 83048861
(2S)-2-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]butanoic acid
CID 129413724
(2S)-2-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]butanoic acid
CID 129494733
N-butan-2-yl-2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propanamide;hydrochloride
CID 119927531
(2R)-2-[(3R,4S)-3-ethyl-4-hydroxypiperidin-1-yl]butanoic acid
CID 129445747
(2R)-2-[(3S)-3-(2-methylpropyl)pyrrolidin-1-yl]butanoic acid
CID 129401528
(2R)-2-[(3aR,7aR)-1,3-dioxo-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridin-5-yl]butanoic acid
CID 129497923
2-(3-phenylpyrrolidin-1-yl)butanoic acid
CID 55039477
(2R)-2-[(3aS,7aR)-1,3-dioxo-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridin-5-yl]butanoic acid
CID 129497922
(2R)-2-[(3aR,7aS)-1,3-dioxo-4,6,7,7a-tetrahydro-3aH-pyrrolo[3,4-c]pyridin-5-yl]butanoic acid
CID 129497920
2-(3-methylpiperidin-1-yl)butanoic acid
CID 43235109
2-(3-piperidin-1-ylpyrrolidin-1-yl)butanoic acid
CID 63170614

Frequently Asked Questions

What is the IUPAC name of 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)butanoic acid?
The IUPAC name of 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)butanoic acid (CID 115314252) is 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)butanoic acid.
What is the SMILES notation for 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)butanoic acid?
The canonical SMILES for 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)butanoic acid is CCC(C(=O)O)N1CCC2CCC(C1)N2.
What is the InChIKey of 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)butanoic acid?
The InChIKey is KYCOVRRVWWEDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O2/c1-2-10(11(14)15)13-6-5-8-3-4-9(7-13)12-8/h8-10,12H,2-7H2,1H3,(H,14,15).
What are the key properties of 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)butanoic acid?
2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)butanoic acid has a molecular weight of 212.29 g/mol, XLogP of 0.68, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)butanoic acid is sourced from PubChem (CID 115314252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).