2-[8-[2-(carbamoylamino)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid

C13H21N3O4 — CID 79615220

IUPAC2-[8-[2-(carbamoylamino)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
SMILESCC(NC(N)=O)C(=O)N1C2CCC1CC(CC(=O)O)C2
InChIInChI=1S/C13H21N3O4/c1-7(15-13(14)20)12(19)16-9-2-3-10(16)5-8(4-9)6-11(17)18/h7-10H,2-6H2,1H3,(H,17,18)(H3,14,15,20)
InChIKeyPRBADKKSYQIFBG-UHFFFAOYSA-N
MW283.33 g/mol
LogP0.29
Rot. Bonds4

About 2-[8-[2-(carbamoylamino)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid

2-[8-[2-(carbamoylamino)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid (PubChem CID 79615220) has the molecular formula C13H21N3O4 and a molecular weight of 283.33 g/mol. Its IUPAC name is 2-[8-[2-(carbamoylamino)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[8-[2-(carbamoylamino)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
PubChem CID79615220
Molecular FormulaC13H21N3O4
Molecular Weight283.33 g/mol
Exact Mass283.15
IUPAC Name2-[8-[2-(carbamoylamino)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
SMILESCC(NC(N)=O)C(=O)N1C2CCC1CC(CC(=O)O)C2
InChIInChI=1S/C13H21N3O4/c1-7(15-13(14)20)12(19)16-9-2-3-10(16)5-8(4-9)6-11(17)18/h7-10H,2-6H2,1H3,(H,17,18)(H3,14,15,20)
InChIKeyPRBADKKSYQIFBG-UHFFFAOYSA-N
XLogP0.29
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[8-[2-(carbamoylamino)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The IUPAC name of 2-[8-[2-(carbamoylamino)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid (CID 79615220) is 2-[8-[2-(carbamoylamino)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid.
What is the SMILES notation for 2-[8-[2-(carbamoylamino)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The canonical SMILES for 2-[8-[2-(carbamoylamino)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid is CC(NC(N)=O)C(=O)N1C2CCC1CC(CC(=O)O)C2.
What is the InChIKey of 2-[8-[2-(carbamoylamino)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The InChIKey is PRBADKKSYQIFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4/c1-7(15-13(14)20)12(19)16-9-2-3-10(16)5-8(4-9)6-11(17)18/h7-10H,2-6H2,1H3,(H,17,18)(H3,14,15,20).
What are the key properties of 2-[8-[2-(carbamoylamino)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
2-[8-[2-(carbamoylamino)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid has a molecular weight of 283.33 g/mol, XLogP of 0.29, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[2-(carbamoylamino)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid is sourced from PubChem (CID 79615220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).