3-[[(Z)-2-cyano-3-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)prop-2-enoyl]amino]propanoic acid

C17H25N3O3 — CID 108817766

IUPAC3-[[(Z)-2-cyano-3-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)prop-2-enoyl]amino]propanoic acid
SMILESCC1(C)CC2CC(C)(CN2/C=C(/C#N)C(=O)NCCC(=O)O)C1
InChIInChI=1S/C17H25N3O3/c1-16(2)6-13-7-17(3,10-16)11-20(13)9-12(8-18)15(23)19-5-4-14(21)22/h9,13H,4-7,10-11H2,1-3H3,(H,19,23)(H,21,22)/b12-9-
InChIKeyVLOLLQVIWHSYIT-XFXZXTDPSA-N
MW319.41 g/mol
LogP1.89
Rot. Bonds5

About 3-[[(Z)-2-cyano-3-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)prop-2-enoyl]amino]propanoic acid

3-[[(Z)-2-cyano-3-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)prop-2-enoyl]amino]propanoic acid (PubChem CID 108817766) has the molecular formula C17H25N3O3 and a molecular weight of 319.41 g/mol. Its IUPAC name is 3-[[(Z)-2-cyano-3-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)prop-2-enoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(Z)-2-cyano-3-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)prop-2-enoyl]amino]propanoic acid
PubChem CID108817766
Molecular FormulaC17H25N3O3
Molecular Weight319.41 g/mol
Exact Mass319.19
IUPAC Name3-[[(Z)-2-cyano-3-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)prop-2-enoyl]amino]propanoic acid
SMILESCC1(C)CC2CC(C)(CN2/C=C(/C#N)C(=O)NCCC(=O)O)C1
InChIInChI=1S/C17H25N3O3/c1-16(2)6-13-7-17(3,10-16)11-20(13)9-12(8-18)15(23)19-5-4-14(21)22/h9,13H,4-7,10-11H2,1-3H3,(H,19,23)(H,21,22)/b12-9-
InChIKeyVLOLLQVIWHSYIT-XFXZXTDPSA-N
XLogP1.89
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-2-cyano-3-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)prop-2-enoyl]amino]propanoic acid?
The IUPAC name of 3-[[(Z)-2-cyano-3-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)prop-2-enoyl]amino]propanoic acid (CID 108817766) is 3-[[(Z)-2-cyano-3-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)prop-2-enoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(Z)-2-cyano-3-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)prop-2-enoyl]amino]propanoic acid?
The canonical SMILES for 3-[[(Z)-2-cyano-3-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)prop-2-enoyl]amino]propanoic acid is CC1(C)CC2CC(C)(CN2/C=C(/C#N)C(=O)NCCC(=O)O)C1.
What is the InChIKey of 3-[[(Z)-2-cyano-3-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)prop-2-enoyl]amino]propanoic acid?
The InChIKey is VLOLLQVIWHSYIT-XFXZXTDPSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-16(2)6-13-7-17(3,10-16)11-20(13)9-12(8-18)15(23)19-5-4-14(21)22/h9,13H,4-7,10-11H2,1-3H3,(H,19,23)(H,21,22)/b12-9-.
What are the key properties of 3-[[(Z)-2-cyano-3-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)prop-2-enoyl]amino]propanoic acid?
3-[[(Z)-2-cyano-3-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)prop-2-enoyl]amino]propanoic acid has a molecular weight of 319.41 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-2-cyano-3-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)prop-2-enoyl]amino]propanoic acid is sourced from PubChem (CID 108817766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).