(1R,2S,3R,4S)-3-amino-N-(furan-2-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide;hydrochloride

C12H15ClN2O3 — CID 154923078

IUPAC(1R,2S,3R,4S)-3-amino-N-(furan-2-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide;hydrochloride
SMILESCl.N[C@@H]1[C@H](C(=O)NCc2ccco2)[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C12H14N2O3.ClH/c13-11-9-4-3-8(17-9)10(11)12(15)14-6-7-2-1-5-16-7;/h1-5,8-11H,6,13H2,(H,14,15);1H/t8-,9+,10-,11+;/m1./s1
InChIKeyRMXIKPSBYCVRNV-RTBBDAMFSA-N
MW270.72 g/mol
LogP0.60
Rot. Bonds3

About (1R,2S,3R,4S)-3-amino-N-(furan-2-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide;hydrochloride

(1R,2S,3R,4S)-3-amino-N-(furan-2-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide;hydrochloride (PubChem CID 154923078) has the molecular formula C12H15ClN2O3 and a molecular weight of 270.72 g/mol. Its IUPAC name is (1R,2S,3R,4S)-3-amino-N-(furan-2-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(1R,2S,3R,4S)-3-amino-N-(furan-2-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide;hydrochloride
PubChem CID154923078
Molecular FormulaC12H15ClN2O3
Molecular Weight270.72 g/mol
Exact Mass270.08
IUPAC Name(1R,2S,3R,4S)-3-amino-N-(furan-2-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide;hydrochloride
SMILESCl.N[C@@H]1[C@H](C(=O)NCc2ccco2)[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C12H14N2O3.ClH/c13-11-9-4-3-8(17-9)10(11)12(15)14-6-7-2-1-5-16-7;/h1-5,8-11H,6,13H2,(H,14,15);1H/t8-,9+,10-,11+;/m1./s1
InChIKeyRMXIKPSBYCVRNV-RTBBDAMFSA-N
XLogP0.60
TPSA77.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.72
LogP ≤ 50.60
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

(1R,2R,3R,4S)-3-N-(4-ethoxyphenyl)-2-N-(furan-2-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 1375072
(1R,2R,3S,4S)-3-N-(4-ethoxyphenyl)-2-N-(furan-2-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 6970033
(1R,2R,3S,4R)-3-(furan-2-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124724780
1-N,2-N-bis(furan-2-ylmethyl)-3-methylidenecyclopropane-1,2-dicarboxamide
CID 5237325
3-N-(2,5-dimethoxyphenyl)-2-N-(furan-2-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 3362593
2-amino-N-(furan-2-ylmethyl)cyclohexane-1-carboxamide
CID 64816984
N-(furan-2-ylmethyl)tricyclo[3.2.1.02,4]octane-3-carboxamide
CID 557216
2-amino-N-(furan-2-ylmethyl)acetamide
CID 7130773
N-(furan-2-ylmethyl)acetamide
CID 2394850
trans-(1S,3S)-1-N,3-N-bis(furan-2-ylmethyl)cyclohexane-1,3-dicarboxamide
CID 94798892
4-(furan-2-ylmethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 63789935
(1R,2S,3R,4S)-3-(furan-2-ylmethylcarbamoyl)-4-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 126389795

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S)-3-amino-N-(furan-2-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide;hydrochloride?
The IUPAC name of (1R,2S,3R,4S)-3-amino-N-(furan-2-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide;hydrochloride (CID 154923078) is (1R,2S,3R,4S)-3-amino-N-(furan-2-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide;hydrochloride.
What is the SMILES notation for (1R,2S,3R,4S)-3-amino-N-(furan-2-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide;hydrochloride?
The canonical SMILES for (1R,2S,3R,4S)-3-amino-N-(furan-2-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide;hydrochloride is Cl.N[C@@H]1[C@H](C(=O)NCc2ccco2)[C@H]2C=C[C@@H]1O2.
What is the InChIKey of (1R,2S,3R,4S)-3-amino-N-(furan-2-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide;hydrochloride?
The InChIKey is RMXIKPSBYCVRNV-RTBBDAMFSA-N. The full InChI is InChI=1S/C12H14N2O3.ClH/c13-11-9-4-3-8(17-9)10(11)12(15)14-6-7-2-1-5-16-7;/h1-5,8-11H,6,13H2,(H,14,15);1H/t8-,9+,10-,11+;/m1./s1.
What are the key properties of (1R,2S,3R,4S)-3-amino-N-(furan-2-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide;hydrochloride?
(1R,2S,3R,4S)-3-amino-N-(furan-2-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide;hydrochloride has a molecular weight of 270.72 g/mol, XLogP of 0.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4S)-3-amino-N-(furan-2-ylmethyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxamide;hydrochloride is sourced from PubChem (CID 154923078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).