2-[8-(but-3-ynylcarbamoyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid

C14H20N2O3 — CID 79606674

IUPAC2-[8-(but-3-ynylcarbamoyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
SMILESC#CCCNC(=O)N1C2CCC1CC(CC(=O)O)C2
InChIInChI=1S/C14H20N2O3/c1-2-3-6-15-14(19)16-11-4-5-12(16)8-10(7-11)9-13(17)18/h1,10-12H,3-9H2,(H,15,19)(H,17,18)
InChIKeyPNFNHBAVEVZECI-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.44
Rot. Bonds4

About 2-[8-(but-3-ynylcarbamoyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid

2-[8-(but-3-ynylcarbamoyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid (PubChem CID 79606674) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 2-[8-(but-3-ynylcarbamoyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[8-(but-3-ynylcarbamoyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
PubChem CID79606674
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name2-[8-(but-3-ynylcarbamoyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
SMILESC#CCCNC(=O)N1C2CCC1CC(CC(=O)O)C2
InChIInChI=1S/C14H20N2O3/c1-2-3-6-15-14(19)16-11-4-5-12(16)8-10(7-11)9-13(17)18/h1,10-12H,3-9H2,(H,15,19)(H,17,18)
InChIKeyPNFNHBAVEVZECI-UHFFFAOYSA-N
XLogP1.44
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[8-[3-(dimethylamino)propylcarbamoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79610606
2-[8-(2,2,2-trifluoroethylcarbamoyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79608109
2-[8-(3-methylbut-2-enylcarbamoyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 106191293
2-[8-(2,3-dimethylbutylcarbamoyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79609673
2-[8-(tert-butylcarbamoyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79608579
2-[8-[(2-methoxy-2-methylpropyl)carbamoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 104764125
2-[8-[2-oxo-2-(prop-2-ynylamino)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79606579
2-[8-(azetidine-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79608795
2-[8-[(1-methylcyclopropyl)carbamoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 113485738
2-[8-(1-cyclopropylethylcarbamoyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79608122
2-[8-[3-(cyclopropylamino)propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79608500
2-[8-[2-(azetidin-3-yl)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79608873

Frequently Asked Questions

What is the IUPAC name of 2-[8-(but-3-ynylcarbamoyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The IUPAC name of 2-[8-(but-3-ynylcarbamoyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid (CID 79606674) is 2-[8-(but-3-ynylcarbamoyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid.
What is the SMILES notation for 2-[8-(but-3-ynylcarbamoyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The canonical SMILES for 2-[8-(but-3-ynylcarbamoyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid is C#CCCNC(=O)N1C2CCC1CC(CC(=O)O)C2.
What is the InChIKey of 2-[8-(but-3-ynylcarbamoyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The InChIKey is PNFNHBAVEVZECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-2-3-6-15-14(19)16-11-4-5-12(16)8-10(7-11)9-13(17)18/h1,10-12H,3-9H2,(H,15,19)(H,17,18).
What are the key properties of 2-[8-(but-3-ynylcarbamoyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
2-[8-(but-3-ynylcarbamoyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid has a molecular weight of 264.32 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(but-3-ynylcarbamoyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid is sourced from PubChem (CID 79606674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).