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

C12H17NO3 — CID 43469602

IUPAC2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)butanoic acid
SMILESCCC(NC(=O)C1CC2C=CC1C2)C(=O)O
InChIInChI=1S/C12H17NO3/c1-2-10(12(15)16)13-11(14)9-6-7-3-4-8(9)5-7/h3-4,7-10H,2,5-6H2,1H3,(H,13,14)(H,15,16)
InChIKeyRXGACEVGOIRLHH-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.18
Rot. Bonds4

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

2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)butanoic acid (PubChem CID 43469602) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)butanoic acid.

Molecular Properties

Compound Name2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)butanoic acid
PubChem CID43469602
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)butanoic acid
SMILESCCC(NC(=O)C1CC2C=CC1C2)C(=O)O
InChIInChI=1S/C12H17NO3/c1-2-10(12(15)16)13-11(14)9-6-7-3-4-8(9)5-7/h3-4,7-10H,2,5-6H2,1H3,(H,13,14)(H,15,16)
InChIKeyRXGACEVGOIRLHH-UHFFFAOYSA-N
XLogP1.18
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-oleoyl leucine
CID 52922067
(-)-JA-L-Ile
CID 5497150
N-oleoyl isoleucine
CID 52922065
(2R)-3-methyl-2-[[(Z)-octadec-9-enoyl]amino]butanoic acid
CID 135239967
N-({(1r,2s)-3-Oxo-2-[(2z)-Pent-2-En-1-Yl]cyclopentyl}acetyl)-L-Isoleucine
CID 25190944
N-Oleoyl Valine
CID 46917638
(2R)-4-methyl-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid
CID 135240011
(3R,7R)-JA-Ile
CID 72731596
4-Methyl-2-[[2-(3-oxo-2-pent-2-enyl-cyclopentyl)acetyl]amino]pentanoic acid
CID 71339735
N--isoleucine
CID 139586384
N-<(-)-jasmonoyl-(S)>-isoleucine
CID 139587570
2-[[2-[2-(4-Carboxybut-2-enyl)-3-oxocyclopentyl]acetyl]amino]-3-methylpentanoic acid
CID 163139574

Frequently Asked Questions

What is the IUPAC name of 2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)butanoic acid?
The IUPAC name of 2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)butanoic acid (CID 43469602) is 2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)butanoic acid.
What is the SMILES notation for 2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)butanoic acid?
The canonical SMILES for 2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)butanoic acid is CCC(NC(=O)C1CC2C=CC1C2)C(=O)O.
What is the InChIKey of 2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)butanoic acid?
The InChIKey is RXGACEVGOIRLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-2-10(12(15)16)13-11(14)9-6-7-3-4-8(9)5-7/h3-4,7-10H,2,5-6H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)butanoic acid?
2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)butanoic acid has a molecular weight of 223.27 g/mol, XLogP of 1.18, 4 rotatable bonds, 2 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-carbonylamino)butanoic acid is sourced from PubChem (CID 43469602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).