[(1R,2S,3R,4S)-3-[[(2S)-2-aminopropanoyl]oxymethyl]-2-bicyclo[2.2.1]hept-5-enyl]methyl (2S)-2-aminopropanoate

C15H24N2O4 — CID 102424362

IUPAC[(1R,2S,3R,4S)-3-[[(2S)-2-aminopropanoyl]oxymethyl]-2-bicyclo[2.2.1]hept-5-enyl]methyl (2S)-2-aminopropanoate
SMILESC[C@H](N)C(=O)OC[C@@H]1[C@H](COC(=O)[C@H](C)N)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C15H24N2O4/c1-8(16)14(18)20-6-12-10-3-4-11(5-10)13(12)7-21-15(19)9(2)17/h3-4,8-13H,5-7,16-17H2,1-2H3/t8-,9-,10-,11+,12-,13+/m0/s1
InChIKeyHTWVVSSVYQMETJ-LVTVNPDKSA-N
MW296.37 g/mol
LogP0.21
Rot. Bonds6

About [(1R,2S,3R,4S)-3-[[(2S)-2-aminopropanoyl]oxymethyl]-2-bicyclo[2.2.1]hept-5-enyl]methyl (2S)-2-aminopropanoate

[(1R,2S,3R,4S)-3-[[(2S)-2-aminopropanoyl]oxymethyl]-2-bicyclo[2.2.1]hept-5-enyl]methyl (2S)-2-aminopropanoate (PubChem CID 102424362) has the molecular formula C15H24N2O4 and a molecular weight of 296.37 g/mol. Its IUPAC name is [(1R,2S,3R,4S)-3-[[(2S)-2-aminopropanoyl]oxymethyl]-2-bicyclo[2.2.1]hept-5-enyl]methyl (2S)-2-aminopropanoate.

Molecular Properties

Compound Name[(1R,2S,3R,4S)-3-[[(2S)-2-aminopropanoyl]oxymethyl]-2-bicyclo[2.2.1]hept-5-enyl]methyl (2S)-2-aminopropanoate
PubChem CID102424362
Molecular FormulaC15H24N2O4
Molecular Weight296.37 g/mol
Exact Mass296.17
IUPAC Name[(1R,2S,3R,4S)-3-[[(2S)-2-aminopropanoyl]oxymethyl]-2-bicyclo[2.2.1]hept-5-enyl]methyl (2S)-2-aminopropanoate
SMILESC[C@H](N)C(=O)OC[C@@H]1[C@H](COC(=O)[C@H](C)N)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C15H24N2O4/c1-8(16)14(18)20-6-12-10-3-4-11(5-10)13(12)7-21-15(19)9(2)17/h3-4,8-13H,5-7,16-17H2,1-2H3/t8-,9-,10-,11+,12-,13+/m0/s1
InChIKeyHTWVVSSVYQMETJ-LVTVNPDKSA-N
XLogP0.21
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,2S,3R,4S)-3-[[(2S)-2-aminopropanoyl]oxymethyl]-2-bicyclo[2.2.1]hept-5-enyl]methyl (2S)-2-aminopropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-ethyl-2-bicyclo[2.2.1]hept-5-enyl) acetate
CID 59748190
methyl 2-(3-amino-2-bicyclo[2.2.1]hept-5-enyl)acetate
CID 89197309
2-hydroxyethyl 3-ethylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 68584016
(3-nitro-2-bicyclo[2.2.1]hept-5-enyl)methyl 2,2-dimethylpropanoate
CID 546155
4-(3-ethyl-2-bicyclo[2.2.1]hept-5-enyl)butanamide
CID 59748366
oxolan-2-ylmethyl 2-aminopropanoate
CID 61279087
aminomethyl (2S)-2-aminopropanoate
CID 139681738
oxolan-2-ylmethyl 2-aminopropanoate;hydrochloride
CID 139215530
ethyl (2R)-2-aminopropanoate;hydrochloride
CID 10236019
(2S,3R)-3-ethylbicyclo[2.2.1]hept-5-ene-2-carbaldehyde
CID 130985593
methyl 4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enylmethyl carbonate
CID 139891347
5-(methoxymethyl)-6-propylbicyclo[2.2.1]hept-2-ene
CID 59748219

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,4S)-3-[[(2S)-2-aminopropanoyl]oxymethyl]-2-bicyclo[2.2.1]hept-5-enyl]methyl (2S)-2-aminopropanoate?
The IUPAC name of [(1R,2S,3R,4S)-3-[[(2S)-2-aminopropanoyl]oxymethyl]-2-bicyclo[2.2.1]hept-5-enyl]methyl (2S)-2-aminopropanoate (CID 102424362) is [(1R,2S,3R,4S)-3-[[(2S)-2-aminopropanoyl]oxymethyl]-2-bicyclo[2.2.1]hept-5-enyl]methyl (2S)-2-aminopropanoate.
What is the SMILES notation for [(1R,2S,3R,4S)-3-[[(2S)-2-aminopropanoyl]oxymethyl]-2-bicyclo[2.2.1]hept-5-enyl]methyl (2S)-2-aminopropanoate?
The canonical SMILES for [(1R,2S,3R,4S)-3-[[(2S)-2-aminopropanoyl]oxymethyl]-2-bicyclo[2.2.1]hept-5-enyl]methyl (2S)-2-aminopropanoate is C[C@H](N)C(=O)OC[C@@H]1[C@H](COC(=O)[C@H](C)N)[C@@H]2C=C[C@H]1C2.
What is the InChIKey of [(1R,2S,3R,4S)-3-[[(2S)-2-aminopropanoyl]oxymethyl]-2-bicyclo[2.2.1]hept-5-enyl]methyl (2S)-2-aminopropanoate?
The InChIKey is HTWVVSSVYQMETJ-LVTVNPDKSA-N. The full InChI is InChI=1S/C15H24N2O4/c1-8(16)14(18)20-6-12-10-3-4-11(5-10)13(12)7-21-15(19)9(2)17/h3-4,8-13H,5-7,16-17H2,1-2H3/t8-,9-,10-,11+,12-,13+/m0/s1.
What are the key properties of [(1R,2S,3R,4S)-3-[[(2S)-2-aminopropanoyl]oxymethyl]-2-bicyclo[2.2.1]hept-5-enyl]methyl (2S)-2-aminopropanoate?
[(1R,2S,3R,4S)-3-[[(2S)-2-aminopropanoyl]oxymethyl]-2-bicyclo[2.2.1]hept-5-enyl]methyl (2S)-2-aminopropanoate has a molecular weight of 296.37 g/mol, XLogP of 0.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,4S)-3-[[(2S)-2-aminopropanoyl]oxymethyl]-2-bicyclo[2.2.1]hept-5-enyl]methyl (2S)-2-aminopropanoate is sourced from PubChem (CID 102424362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).