2-[(1S,5S,6S)-3-(2-fluoroethyl)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid

C17H26FNO4 — CID 68617245

IUPAC2-[(1S,5S,6S)-3-(2-fluoroethyl)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
SMILESCC(C)(C)OC(=O)NC[C@]1(CC(=O)O)C[C@@H]2CC(CCF)=C[C@H]21
InChIInChI=1S/C17H26FNO4/c1-16(2,3)23-15(22)19-10-17(9-14(20)21)8-12-6-11(4-5-18)7-13(12)17/h7,12-13H,4-6,8-10H2,1-3H3,(H,19,22)(H,20,21)/t12-,13+,17+/m0/s1
InChIKeyUDQWGFVQYHDOTA-OGHNNQOOSA-N
MW327.40 g/mol
LogP3.30
Rot. Bonds6

About 2-[(1S,5S,6S)-3-(2-fluoroethyl)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid

2-[(1S,5S,6S)-3-(2-fluoroethyl)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid (PubChem CID 68617245) has the molecular formula C17H26FNO4 and a molecular weight of 327.40 g/mol. Its IUPAC name is 2-[(1S,5S,6S)-3-(2-fluoroethyl)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid.

Molecular Properties

Compound Name2-[(1S,5S,6S)-3-(2-fluoroethyl)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
PubChem CID68617245
Molecular FormulaC17H26FNO4
Molecular Weight327.40 g/mol
Exact Mass327.18
IUPAC Name2-[(1S,5S,6S)-3-(2-fluoroethyl)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
SMILESCC(C)(C)OC(=O)NC[C@]1(CC(=O)O)C[C@@H]2CC(CCF)=C[C@H]21
InChIInChI=1S/C17H26FNO4/c1-16(2,3)23-15(22)19-10-17(9-14(20)21)8-12-6-11(4-5-18)7-13(12)17/h7,12-13H,4-6,8-10H2,1-3H3,(H,19,22)(H,20,21)/t12-,13+,17+/m0/s1
InChIKeyUDQWGFVQYHDOTA-OGHNNQOOSA-N
XLogP3.30
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-(2-fluoroethyl)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid?
The IUPAC name of 2-[(1S,5S,6S)-3-(2-fluoroethyl)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid (CID 68617245) is 2-[(1S,5S,6S)-3-(2-fluoroethyl)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid.
What is the SMILES notation for 2-[(1S,5S,6S)-3-(2-fluoroethyl)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid?
The canonical SMILES for 2-[(1S,5S,6S)-3-(2-fluoroethyl)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid is CC(C)(C)OC(=O)NC[C@]1(CC(=O)O)C[C@@H]2CC(CCF)=C[C@H]21.
What is the InChIKey of 2-[(1S,5S,6S)-3-(2-fluoroethyl)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid?
The InChIKey is UDQWGFVQYHDOTA-OGHNNQOOSA-N. The full InChI is InChI=1S/C17H26FNO4/c1-16(2,3)23-15(22)19-10-17(9-14(20)21)8-12-6-11(4-5-18)7-13(12)17/h7,12-13H,4-6,8-10H2,1-3H3,(H,19,22)(H,20,21)/t12-,13+,17+/m0/s1.
What are the key properties of 2-[(1S,5S,6S)-3-(2-fluoroethyl)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid?
2-[(1S,5S,6S)-3-(2-fluoroethyl)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid has a molecular weight of 327.40 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5S,6S)-3-(2-fluoroethyl)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid is sourced from PubChem (CID 68617245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).