2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-5-methoxy-5-oxopentanoic acid

C14H19NO5 — CID 82786584

IUPAC2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CCC(NC(=O)C1CC2C=CC1C2)C(=O)O
InChIInChI=1S/C14H19NO5/c1-20-12(16)5-4-11(14(18)19)15-13(17)10-7-8-2-3-9(10)6-8/h2-3,8-11H,4-7H2,1H3,(H,15,17)(H,18,19)
InChIKeyWGWZOTHIUDCGLZ-UHFFFAOYSA-N
MW281.31 g/mol
LogP0.72
Rot. Bonds6

About 2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-5-methoxy-5-oxopentanoic acid

2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-5-methoxy-5-oxopentanoic acid (PubChem CID 82786584) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is 2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-5-methoxy-5-oxopentanoic acid.

Molecular Properties

Compound Name2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-5-methoxy-5-oxopentanoic acid
PubChem CID82786584
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CCC(NC(=O)C1CC2C=CC1C2)C(=O)O
InChIInChI=1S/C14H19NO5/c1-20-12(16)5-4-11(14(18)19)15-13(17)10-7-8-2-3-9(10)6-8/h2-3,8-11H,4-7H2,1H3,(H,15,17)(H,18,19)
InChIKeyWGWZOTHIUDCGLZ-UHFFFAOYSA-N
XLogP0.72
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-4-methylsulfonylbutanoic acid
CID 43104112
2-(bicyclo[2.2.1]heptane-2-carbonylamino)-5-methoxy-5-oxopentanoic acid
CID 82786792
2-[(2-aminocyclohexanecarbonyl)amino]-5-methoxy-5-oxopentanoic acid
CID 82786153
(2R)-5-methoxy-5-oxo-2-(1,3-thiazolidine-4-carbonylamino)pentanoic acid
CID 107824460
(2R)-2-[(2-aminocycloheptanecarbonyl)amino]-5-methoxy-5-oxopentanoic acid
CID 103870594
(2R)-5-methoxy-5-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoic acid
CID 103870572
5-methoxy-2-[(4-methylcyclohexanecarbonyl)amino]-5-oxopentanoic acid
CID 82786795
2-(bicyclo[4.1.0]heptane-7-carbonylamino)-5-methoxy-5-oxopentanoic acid
CID 82786592
(2S)-5-methoxy-5-oxo-2-(pyrrolidine-3-carbonylamino)pentanoic acid
CID 114005134
(2R)-5-methoxy-2-[(3-methylpiperidine-2-carbonyl)amino]-5-oxopentanoic acid
CID 107824348
(2S)-5-methoxy-5-oxo-2-[(5-oxopyrrolidine-3-carbonyl)amino]pentanoic acid
CID 107820415
(2S)-2-[[2-(cyclopropylmethylamino)acetyl]amino]-5-methoxy-5-oxopentanoic acid
CID 107824278

Frequently Asked Questions

What is the IUPAC name of 2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-5-methoxy-5-oxopentanoic acid?
The IUPAC name of 2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-5-methoxy-5-oxopentanoic acid (CID 82786584) is 2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-5-methoxy-5-oxopentanoic acid.
What is the SMILES notation for 2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-5-methoxy-5-oxopentanoic acid?
The canonical SMILES for 2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-5-methoxy-5-oxopentanoic acid is COC(=O)CCC(NC(=O)C1CC2C=CC1C2)C(=O)O.
What is the InChIKey of 2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-5-methoxy-5-oxopentanoic acid?
The InChIKey is WGWZOTHIUDCGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5/c1-20-12(16)5-4-11(14(18)19)15-13(17)10-7-8-2-3-9(10)6-8/h2-3,8-11H,4-7H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-5-methoxy-5-oxopentanoic acid?
2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-5-methoxy-5-oxopentanoic acid has a molecular weight of 281.31 g/mol, XLogP of 0.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-5-methoxy-5-oxopentanoic acid is sourced from PubChem (CID 82786584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).