2-[(1S,5S,6S)-3-methyl-6-[[[(1S)-1-propanoyloxyethoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid

C17H25NO6 — CID 67171203

IUPAC2-[(1S,5S,6S)-3-methyl-6-[[[(1S)-1-propanoyloxyethoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
SMILESCCC(=O)O[C@H](C)OC(=O)NC[C@]1(CC(=O)O)C[C@@H]2CC(C)=C[C@H]21
InChIInChI=1S/C17H25NO6/c1-4-15(21)23-11(3)24-16(22)18-9-17(8-14(19)20)7-12-5-10(2)6-13(12)17/h6,11-13H,4-5,7-9H2,1-3H3,(H,18,22)(H,19,20)/t11-,12-,13+,17+/m0/s1
InChIKeyAYULBPOIHDUNLZ-APNQJHFZSA-N
MW339.39 g/mol
LogP2.46
Rot. Bonds7

About 2-[(1S,5S,6S)-3-methyl-6-[[[(1S)-1-propanoyloxyethoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid

2-[(1S,5S,6S)-3-methyl-6-[[[(1S)-1-propanoyloxyethoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid (PubChem CID 67171203) has the molecular formula C17H25NO6 and a molecular weight of 339.39 g/mol. Its IUPAC name is 2-[(1S,5S,6S)-3-methyl-6-[[[(1S)-1-propanoyloxyethoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid.

Molecular Properties

Compound Name2-[(1S,5S,6S)-3-methyl-6-[[[(1S)-1-propanoyloxyethoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
PubChem CID67171203
Molecular FormulaC17H25NO6
Molecular Weight339.39 g/mol
Exact Mass339.17
IUPAC Name2-[(1S,5S,6S)-3-methyl-6-[[[(1S)-1-propanoyloxyethoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
SMILESCCC(=O)O[C@H](C)OC(=O)NC[C@]1(CC(=O)O)C[C@@H]2CC(C)=C[C@H]21
InChIInChI=1S/C17H25NO6/c1-4-15(21)23-11(3)24-16(22)18-9-17(8-14(19)20)7-12-5-10(2)6-13(12)17/h6,11-13H,4-5,7-9H2,1-3H3,(H,18,22)(H,19,20)/t11-,12-,13+,17+/m0/s1
InChIKeyAYULBPOIHDUNLZ-APNQJHFZSA-N
XLogP2.46
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5S,6S)-3-methyl-6-[[[(1S)-1-propanoyloxyethoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid?
The IUPAC name of 2-[(1S,5S,6S)-3-methyl-6-[[[(1S)-1-propanoyloxyethoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid (CID 67171203) is 2-[(1S,5S,6S)-3-methyl-6-[[[(1S)-1-propanoyloxyethoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid.
What is the SMILES notation for 2-[(1S,5S,6S)-3-methyl-6-[[[(1S)-1-propanoyloxyethoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid?
The canonical SMILES for 2-[(1S,5S,6S)-3-methyl-6-[[[(1S)-1-propanoyloxyethoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid is CCC(=O)O[C@H](C)OC(=O)NC[C@]1(CC(=O)O)C[C@@H]2CC(C)=C[C@H]21.
What is the InChIKey of 2-[(1S,5S,6S)-3-methyl-6-[[[(1S)-1-propanoyloxyethoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid?
The InChIKey is AYULBPOIHDUNLZ-APNQJHFZSA-N. The full InChI is InChI=1S/C17H25NO6/c1-4-15(21)23-11(3)24-16(22)18-9-17(8-14(19)20)7-12-5-10(2)6-13(12)17/h6,11-13H,4-5,7-9H2,1-3H3,(H,18,22)(H,19,20)/t11-,12-,13+,17+/m0/s1.
What are the key properties of 2-[(1S,5S,6S)-3-methyl-6-[[[(1S)-1-propanoyloxyethoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid?
2-[(1S,5S,6S)-3-methyl-6-[[[(1S)-1-propanoyloxyethoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid has a molecular weight of 339.39 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5S,6S)-3-methyl-6-[[[(1S)-1-propanoyloxyethoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid is sourced from PubChem (CID 67171203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).