3-[4-(2H-triazol-4-yl)butanoylamino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid

C14H21N5O3 — CID 90219240

IUPAC3-[4-(2H-triazol-4-yl)butanoylamino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESO=C(CCCc1cn[nH]n1)NC1CC2CCC(C1)N2C(=O)O
InChIInChI=1S/C14H21N5O3/c20-13(3-1-2-9-8-15-18-17-9)16-10-6-11-4-5-12(7-10)19(11)14(21)22/h8,10-12H,1-7H2,(H,16,20)(H,21,22)(H,15,17,18)
InChIKeyUOQKJOQXJMLEEH-UHFFFAOYSA-N
MW307.35 g/mol
LogP0.92
Rot. Bonds5

About 3-[4-(2H-triazol-4-yl)butanoylamino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid

3-[4-(2H-triazol-4-yl)butanoylamino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 90219240) has the molecular formula C14H21N5O3 and a molecular weight of 307.35 g/mol. Its IUPAC name is 3-[4-(2H-triazol-4-yl)butanoylamino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name3-[4-(2H-triazol-4-yl)butanoylamino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID90219240
Molecular FormulaC14H21N5O3
Molecular Weight307.35 g/mol
Exact Mass307.16
IUPAC Name3-[4-(2H-triazol-4-yl)butanoylamino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESO=C(CCCc1cn[nH]n1)NC1CC2CCC(C1)N2C(=O)O
InChIInChI=1S/C14H21N5O3/c20-13(3-1-2-9-8-15-18-17-9)16-10-6-11-4-5-12(7-10)19(11)14(21)22/h8,10-12H,1-7H2,(H,16,20)(H,21,22)(H,15,17,18)
InChIKeyUOQKJOQXJMLEEH-UHFFFAOYSA-N
XLogP0.92
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2H-triazol-4-yl)butanoylamino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of 3-[4-(2H-triazol-4-yl)butanoylamino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid (CID 90219240) is 3-[4-(2H-triazol-4-yl)butanoylamino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for 3-[4-(2H-triazol-4-yl)butanoylamino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for 3-[4-(2H-triazol-4-yl)butanoylamino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid is O=C(CCCc1cn[nH]n1)NC1CC2CCC(C1)N2C(=O)O.
What is the InChIKey of 3-[4-(2H-triazol-4-yl)butanoylamino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is UOQKJOQXJMLEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O3/c20-13(3-1-2-9-8-15-18-17-9)16-10-6-11-4-5-12(7-10)19(11)14(21)22/h8,10-12H,1-7H2,(H,16,20)(H,21,22)(H,15,17,18).
What are the key properties of 3-[4-(2H-triazol-4-yl)butanoylamino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
3-[4-(2H-triazol-4-yl)butanoylamino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 307.35 g/mol, XLogP of 0.92, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2H-triazol-4-yl)butanoylamino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 90219240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).