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

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

tert-butyl 2-[(1R,5S,6S)-3-(2-fluoroethyl)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetate (PubChem CID 91574392) has the molecular formula C21H34FNO4 and a molecular weight of 383.50 g/mol. Its IUPAC name is tert-butyl 2-[(1R,5S,6S)-3-(2-fluoroethyl)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetate.

Molecular Properties

Compound Name	tert-butyl 2-[(1R,5S,6S)-3-(2-fluoroethyl)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetate
PubChem CID	91574392
Molecular Formula	C21H34FNO4
Molecular Weight	383.50 g/mol
Exact Mass	383.25
IUPAC Name	tert-butyl 2-[(1R,5S,6S)-3-(2-fluoroethyl)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetate
SMILES	CC(C)(C)OC(=O)C[C@@]1(CNC(=O)OC(C)(C)C)C[C@H]2CC(CCF)=C[C@H]21
InChI	InChI=1S/C21H34FNO4/c1-19(2,3)26-17(24)12-21(13-23-18(25)27-20(4,5)6)11-15-9-14(7-8-22)10-16(15)21/h10,15-16H,7-9,11-13H2,1-6H3,(H,23,25)/t15-,16-,21-/m1/s1
InChIKey	UWJKJXGHVMFBHD-WHSLLNHNSA-N
XLogP	4.56
TPSA	64.63 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	6
Heavy Atoms	27
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	383.50
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1R,5S,6S)-3-(2-fluoroethyl)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetate?

The IUPAC name of tert-butyl 2-[(1R,5S,6S)-3-(2-fluoroethyl)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetate (CID 91574392) is tert-butyl 2-[(1R,5S,6S)-3-(2-fluoroethyl)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetate.

What is the SMILES notation for tert-butyl 2-[(1R,5S,6S)-3-(2-fluoroethyl)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetate?

The canonical SMILES for tert-butyl 2-[(1R,5S,6S)-3-(2-fluoroethyl)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetate is CC(C)(C)OC(=O)C[C@@]1(CNC(=O)OC(C)(C)C)C[C@H]2CC(CCF)=C[C@H]21.

What is the InChIKey of tert-butyl 2-[(1R,5S,6S)-3-(2-fluoroethyl)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetate?

The InChIKey is UWJKJXGHVMFBHD-WHSLLNHNSA-N. The full InChI is InChI=1S/C21H34FNO4/c1-19(2,3)26-17(24)12-21(13-23-18(25)27-20(4,5)6)11-15-9-14(7-8-22)10-16(15)21/h10,15-16H,7-9,11-13H2,1-6H3,(H,23,25)/t15-,16-,21-/m1/s1.

What are the key properties of tert-butyl 2-[(1R,5S,6S)-3-(2-fluoroethyl)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetate?

tert-butyl 2-[(1R,5S,6S)-3-(2-fluoroethyl)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetate has a molecular weight of 383.50 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(1R,5S,6S)-3-(2-fluoroethyl)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetate is sourced from PubChem (CID 91574392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).