2-[(1R,5R,6R)-6-[(1-acetyloxyethoxycarbonylamino)methyl]-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid

C17H25NO6 — CID 67171398

IUPAC2-[(1R,5R,6R)-6-[(1-acetyloxyethoxycarbonylamino)methyl]-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
SMILESCCC1=C[C@H]2[C@H](C1)C[C@@]2(CNC(=O)OC(C)OC(C)=O)CC(=O)O
InChIInChI=1S/C17H25NO6/c1-4-12-5-13-7-17(8-15(20)21,14(13)6-12)9-18-16(22)24-11(3)23-10(2)19/h6,11,13-14H,4-5,7-9H2,1-3H3,(H,18,22)(H,20,21)/t11?,13-,14+,17+/m1/s1
InChIKeyBPOPXQVCFZVMHR-RTZLZHCESA-N
MW339.39 g/mol
LogP2.46
Rot. Bonds7

About 2-[(1R,5R,6R)-6-[(1-acetyloxyethoxycarbonylamino)methyl]-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid

2-[(1R,5R,6R)-6-[(1-acetyloxyethoxycarbonylamino)methyl]-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid (PubChem CID 67171398) has the molecular formula C17H25NO6 and a molecular weight of 339.39 g/mol. Its IUPAC name is 2-[(1R,5R,6R)-6-[(1-acetyloxyethoxycarbonylamino)methyl]-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid.

Molecular Properties

Compound Name2-[(1R,5R,6R)-6-[(1-acetyloxyethoxycarbonylamino)methyl]-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
PubChem CID67171398
Molecular FormulaC17H25NO6
Molecular Weight339.39 g/mol
Exact Mass339.17
IUPAC Name2-[(1R,5R,6R)-6-[(1-acetyloxyethoxycarbonylamino)methyl]-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
SMILESCCC1=C[C@H]2[C@H](C1)C[C@@]2(CNC(=O)OC(C)OC(C)=O)CC(=O)O
InChIInChI=1S/C17H25NO6/c1-4-12-5-13-7-17(8-15(20)21,14(13)6-12)9-18-16(22)24-11(3)23-10(2)19/h6,11,13-14H,4-5,7-9H2,1-3H3,(H,18,22)(H,20,21)/t11?,13-,14+,17+/m1/s1
InChIKeyBPOPXQVCFZVMHR-RTZLZHCESA-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-[(1R,5R,6R)-6-[(1-acetyloxyethoxycarbonylamino)methyl]-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid?
The IUPAC name of 2-[(1R,5R,6R)-6-[(1-acetyloxyethoxycarbonylamino)methyl]-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid (CID 67171398) is 2-[(1R,5R,6R)-6-[(1-acetyloxyethoxycarbonylamino)methyl]-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid.
What is the SMILES notation for 2-[(1R,5R,6R)-6-[(1-acetyloxyethoxycarbonylamino)methyl]-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid?
The canonical SMILES for 2-[(1R,5R,6R)-6-[(1-acetyloxyethoxycarbonylamino)methyl]-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid is CCC1=C[C@H]2[C@H](C1)C[C@@]2(CNC(=O)OC(C)OC(C)=O)CC(=O)O.
What is the InChIKey of 2-[(1R,5R,6R)-6-[(1-acetyloxyethoxycarbonylamino)methyl]-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid?
The InChIKey is BPOPXQVCFZVMHR-RTZLZHCESA-N. The full InChI is InChI=1S/C17H25NO6/c1-4-12-5-13-7-17(8-15(20)21,14(13)6-12)9-18-16(22)24-11(3)23-10(2)19/h6,11,13-14H,4-5,7-9H2,1-3H3,(H,18,22)(H,20,21)/t11?,13-,14+,17+/m1/s1.
What are the key properties of 2-[(1R,5R,6R)-6-[(1-acetyloxyethoxycarbonylamino)methyl]-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid?
2-[(1R,5R,6R)-6-[(1-acetyloxyethoxycarbonylamino)methyl]-3-ethyl-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-[(1R,5R,6R)-6-[(1-acetyloxyethoxycarbonylamino)methyl]-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid is sourced from PubChem (CID 67171398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).