2-[bicyclo[2.2.1]hept-5-ene-2-carbonyl(cyclopropyl)amino]acetic acid

C13H17NO3 — CID 54946073

IUPAC2-[bicyclo[2.2.1]hept-5-ene-2-carbonyl(cyclopropyl)amino]acetic acid
SMILESO=C(O)CN(C(=O)C1CC2C=CC1C2)C1CC1
InChIInChI=1S/C13H17NO3/c15-12(16)7-14(10-3-4-10)13(17)11-6-8-1-2-9(11)5-8/h1-2,8-11H,3-7H2,(H,15,16)
InChIKeyJEBVHYKXPYVADH-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.27
Rot. Bonds4

About 2-[bicyclo[2.2.1]hept-5-ene-2-carbonyl(cyclopropyl)amino]acetic acid

2-[bicyclo[2.2.1]hept-5-ene-2-carbonyl(cyclopropyl)amino]acetic acid (PubChem CID 54946073) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 2-[bicyclo[2.2.1]hept-5-ene-2-carbonyl(cyclopropyl)amino]acetic acid.

Molecular Properties

Compound Name2-[bicyclo[2.2.1]hept-5-ene-2-carbonyl(cyclopropyl)amino]acetic acid
PubChem CID54946073
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name2-[bicyclo[2.2.1]hept-5-ene-2-carbonyl(cyclopropyl)amino]acetic acid
SMILESO=C(O)CN(C(=O)C1CC2C=CC1C2)C1CC1
InChIInChI=1S/C13H17NO3/c15-12(16)7-14(10-3-4-10)13(17)11-6-8-1-2-9(11)5-8/h1-2,8-11H,3-7H2,(H,15,16)
InChIKeyJEBVHYKXPYVADH-UHFFFAOYSA-N
XLogP1.27
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-carbonyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 60846071
N-ethyl-N-piperidin-4-ylbicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 54923298
2-[cyclopropyl-(2-methylcyclopropanecarbonyl)amino]acetic acid
CID 60825503
N-cyclopropyl-N-(piperidin-3-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 106628760
(1R,2R,4S)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylbicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 98426468
bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;zirconium
CID 87662542
N,N-bis(prop-2-enyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 15204421
N,N-diethoxybicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 87822883
2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)acetic acid
CID 24691859
2-[cyclopropyl(1,3-thiazolidine-4-carbonyl)amino]acetic acid
CID 61161099
silver bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 121435616
(1R,2S,4S)-N-(1-benzoylpiperidin-4-yl)-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 98136344

Frequently Asked Questions

What is the IUPAC name of 2-[bicyclo[2.2.1]hept-5-ene-2-carbonyl(cyclopropyl)amino]acetic acid?
The IUPAC name of 2-[bicyclo[2.2.1]hept-5-ene-2-carbonyl(cyclopropyl)amino]acetic acid (CID 54946073) is 2-[bicyclo[2.2.1]hept-5-ene-2-carbonyl(cyclopropyl)amino]acetic acid.
What is the SMILES notation for 2-[bicyclo[2.2.1]hept-5-ene-2-carbonyl(cyclopropyl)amino]acetic acid?
The canonical SMILES for 2-[bicyclo[2.2.1]hept-5-ene-2-carbonyl(cyclopropyl)amino]acetic acid is O=C(O)CN(C(=O)C1CC2C=CC1C2)C1CC1.
What is the InChIKey of 2-[bicyclo[2.2.1]hept-5-ene-2-carbonyl(cyclopropyl)amino]acetic acid?
The InChIKey is JEBVHYKXPYVADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c15-12(16)7-14(10-3-4-10)13(17)11-6-8-1-2-9(11)5-8/h1-2,8-11H,3-7H2,(H,15,16).
What are the key properties of 2-[bicyclo[2.2.1]hept-5-ene-2-carbonyl(cyclopropyl)amino]acetic acid?
2-[bicyclo[2.2.1]hept-5-ene-2-carbonyl(cyclopropyl)amino]acetic acid has a molecular weight of 235.28 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bicyclo[2.2.1]hept-5-ene-2-carbonyl(cyclopropyl)amino]acetic acid is sourced from PubChem (CID 54946073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).