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

C21H34FNO4 — CID 67199265

IUPAC2-[(1S,5S,6R)-3-(2-fluoroethyl)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)[C@]1(C[C@H]2[C@H]1C=C(C2)CCF)CNC(=O)OC(C)(C)C
InChIInChI=1S/C21H34FNO4/c1-19(2,3)16(17(24)25)21(12-23-18(26)27-20(4,5)6)11-14-9-13(7-8-22)10-15(14)21/h10,14-16H,7-9,11-12H2,1-6H3,(H,23,26)(H,24,25)/t14-,15+,16?,21+/m0/s1
InChIKeyKKXNSCBOXLKCDU-SHKHCKCXSA-N
MW383.50 g/mol
LogP3.80
Rot. Bonds9

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

2-[(1S,5S,6R)-3-(2-fluoroethyl)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid (PubChem CID 67199265) has the molecular formula C21H34FNO4 and a molecular weight of 383.50 g/mol. Its IUPAC name is 2-[(1S,5S,6R)-3-(2-fluoroethyl)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[(1S,5S,6R)-3-(2-fluoroethyl)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid
PubChem CID67199265
Molecular FormulaC21H34FNO4
Molecular Weight383.50 g/mol
Exact Mass383.25
IUPAC Name2-[(1S,5S,6R)-3-(2-fluoroethyl)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)[C@]1(C[C@H]2[C@H]1C=C(C2)CCF)CNC(=O)OC(C)(C)C
InChIInChI=1S/C21H34FNO4/c1-19(2,3)16(17(24)25)21(12-23-18(26)27-20(4,5)6)11-14-9-13(7-8-22)10-15(14)21/h10,14-16H,7-9,11-12H2,1-6H3,(H,23,26)(H,24,25)/t14-,15+,16?,21+/m0/s1
InChIKeyKKXNSCBOXLKCDU-SHKHCKCXSA-N
XLogP3.80
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity617

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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,6R)-3-(2-fluoroethyl)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[(1S,5S,6R)-3-(2-fluoroethyl)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid (CID 67199265) is 2-[(1S,5S,6R)-3-(2-fluoroethyl)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[(1S,5S,6R)-3-(2-fluoroethyl)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[(1S,5S,6R)-3-(2-fluoroethyl)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid is CC(C)(C)C(C(=O)O)[C@]1(C[C@H]2[C@H]1C=C(C2)CCF)CNC(=O)OC(C)(C)C.
What is the InChIKey of 2-[(1S,5S,6R)-3-(2-fluoroethyl)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid?
The InChIKey is KKXNSCBOXLKCDU-SHKHCKCXSA-N. The full InChI is InChI=1S/C21H34FNO4/c1-19(2,3)16(17(24)25)21(12-23-18(26)27-20(4,5)6)11-14-9-13(7-8-22)10-15(14)21/h10,14-16H,7-9,11-12H2,1-6H3,(H,23,26)(H,24,25)/t14-,15+,16?,21+/m0/s1.
What are the key properties of 2-[(1S,5S,6R)-3-(2-fluoroethyl)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid?
2-[(1S,5S,6R)-3-(2-fluoroethyl)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid has a molecular weight of 383.50 g/mol, XLogP of 3.80, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5S,6R)-3-(2-fluoroethyl)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 67199265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).