2-[8-[2-oxo-2-(prop-2-ynylamino)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid

C14H20N2O3 — CID 79606579

IUPAC2-[8-[2-oxo-2-(prop-2-ynylamino)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
SMILESC#CCNC(=O)CN1C2CCC1CC(CC(=O)O)C2
InChIInChI=1S/C14H20N2O3/c1-2-5-15-13(17)9-16-11-3-4-12(16)7-10(6-11)8-14(18)19/h1,10-12H,3-9H2,(H,15,17)(H,18,19)
InChIKeyOSLQVVJVTQOZED-UHFFFAOYSA-N
MW264.32 g/mol
LogP0.45
Rot. Bonds5

About 2-[8-[2-oxo-2-(prop-2-ynylamino)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid

2-[8-[2-oxo-2-(prop-2-ynylamino)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid (PubChem CID 79606579) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 2-[8-[2-oxo-2-(prop-2-ynylamino)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[8-[2-oxo-2-(prop-2-ynylamino)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
PubChem CID79606579
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name2-[8-[2-oxo-2-(prop-2-ynylamino)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
SMILESC#CCNC(=O)CN1C2CCC1CC(CC(=O)O)C2
InChIInChI=1S/C14H20N2O3/c1-2-5-15-13(17)9-16-11-3-4-12(16)7-10(6-11)8-14(18)19/h1,10-12H,3-9H2,(H,15,17)(H,18,19)
InChIKeyOSLQVVJVTQOZED-UHFFFAOYSA-N
XLogP0.45
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[8-[2-oxo-2-(prop-2-ynylamino)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid with MolForge

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Related Compounds

2-[8-[2-(2-acetylhydrazinyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79605925
2-[1-[2-oxo-2-(prop-2-ynylamino)ethyl]azetidin-3-yl]acetic acid
CID 64617723
2-[8-(3-chloro-2-methylprop-2-enyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 106439304
2-[8-(but-3-ynylcarbamoyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79606674
2-[8-(cyclopentylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79606577
2-[8-(2-ethylbutyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79605804
2-[8-(4-hydroxybutyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79606159
2-(8-propan-2-yloxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)acetic acid
CID 79608218
2-[8-(3-methylbut-3-enyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 114473215
2-[(1S,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 98126153
2-[8-(3-aminopropyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79606219
[8-[2-(tert-butylamino)-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methylcarbamic acid
CID 126736650

Frequently Asked Questions

What is the IUPAC name of 2-[8-[2-oxo-2-(prop-2-ynylamino)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The IUPAC name of 2-[8-[2-oxo-2-(prop-2-ynylamino)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid (CID 79606579) is 2-[8-[2-oxo-2-(prop-2-ynylamino)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid.
What is the SMILES notation for 2-[8-[2-oxo-2-(prop-2-ynylamino)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The canonical SMILES for 2-[8-[2-oxo-2-(prop-2-ynylamino)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid is C#CCNC(=O)CN1C2CCC1CC(CC(=O)O)C2.
What is the InChIKey of 2-[8-[2-oxo-2-(prop-2-ynylamino)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
The InChIKey is OSLQVVJVTQOZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-2-5-15-13(17)9-16-11-3-4-12(16)7-10(6-11)8-14(18)19/h1,10-12H,3-9H2,(H,15,17)(H,18,19).
What are the key properties of 2-[8-[2-oxo-2-(prop-2-ynylamino)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid?
2-[8-[2-oxo-2-(prop-2-ynylamino)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid has a molecular weight of 264.32 g/mol, XLogP of 0.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[2-oxo-2-(prop-2-ynylamino)ethyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid is sourced from PubChem (CID 79606579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).