2-[[2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)acetyl]amino]acetic acid

C12H16N2O4 — CID 43465555

IUPAC2-[[2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)CNC(=O)C1CC2C=CC1C2
InChIInChI=1S/C12H16N2O4/c15-10(13-6-11(16)17)5-14-12(18)9-4-7-1-2-8(9)3-7/h1-2,7-9H,3-6H2,(H,13,15)(H,14,18)(H,16,17)
InChIKeyBWUMMIXISDVBKG-UHFFFAOYSA-N
MW252.27 g/mol
LogP-0.48
Rot. Bonds5

About 2-[[2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)acetyl]amino]acetic acid

2-[[2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)acetyl]amino]acetic acid (PubChem CID 43465555) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 2-[[2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)acetyl]amino]acetic acid
PubChem CID43465555
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name2-[[2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)CNC(=O)C1CC2C=CC1C2
InChIInChI=1S/C12H16N2O4/c15-10(13-6-11(16)17)5-14-12(18)9-4-7-1-2-8(9)3-7/h1-2,7-9H,3-6H2,(H,13,15)(H,14,18)(H,16,17)
InChIKeyBWUMMIXISDVBKG-UHFFFAOYSA-N
XLogP-0.48
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 5-0.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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)acetic acid
CID 24691859
4-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-3-methylbutanoic acid
CID 81064143
N-prop-2-enylbicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 54017402
N-(2-hydroxy-2-methylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 65110649
N-(6-oxohexyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 145444587
N-(1H-1,2,4-triazol-5-ylmethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 60983050
N-(2-methoxy-2-methylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 71987214
2-[[2-(cyclopent-3-ene-1-carbonylamino)acetyl]amino]acetic acid
CID 64767260
N-(2-amino-2-phenylethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 55177352
bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;zirconium
CID 87662542
methyl 3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-2-hydroxypropanoate
CID 103491118
N-[[4-(aminomethyl)phenyl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 81089916

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)acetyl]amino]acetic acid (CID 43465555) is 2-[[2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)acetyl]amino]acetic acid is O=C(O)CNC(=O)CNC(=O)C1CC2C=CC1C2.
What is the InChIKey of 2-[[2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)acetyl]amino]acetic acid?
The InChIKey is BWUMMIXISDVBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c15-10(13-6-11(16)17)5-14-12(18)9-4-7-1-2-8(9)3-7/h1-2,7-9H,3-6H2,(H,13,15)(H,14,18)(H,16,17).
What are the key properties of 2-[[2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)acetyl]amino]acetic acid?
2-[[2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)acetyl]amino]acetic acid has a molecular weight of 252.27 g/mol, XLogP of -0.48, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)acetyl]amino]acetic acid is sourced from PubChem (CID 43465555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).