cis-1-O-tert-butyl 2-O-ethyl (1S,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluorocyclopropane-1,2-dicarboxylate

C21H34FNO8 — CID 134946039

About cis-1-O-tert-butyl 2-O-ethyl (1S,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluorocyclopropane-1,2-dicarboxylate

cis-1-O-tert-butyl 2-O-ethyl (1S,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluorocyclopropane-1,2-dicarboxylate (PubChem CID 134946039) has the molecular formula C21H34FNO8 and a molecular weight of 447.50 g/mol. Its IUPAC name is cis-1-O-tert-butyl 2-O-ethyl (1S,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluorocyclopropane-1,2-dicarboxylate.

Molecular Properties

• Compound Name: cis-1-O-tert-butyl 2-O-ethyl (1S,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluorocyclopropane-1,2-dicarboxylate
• PubChem CID: 134946039
• Molecular Formula: C21H34FNO8
• Molecular Weight: 447.50 g/mol
• Exact Mass: 447.23
• IUPAC Name: cis-1-O-tert-butyl 2-O-ethyl (1S,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluorocyclopropane-1,2-dicarboxylate
• SMILES: CCOC(=O)[C@]1(F)C[C@@]1(C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C21H34FNO8/c1-11-28-13(24)20(22)12-21(20,14(25)29-17(2,3)4)23(15(26)30-18(5,6)7)16(27)31-19(8,9)10/h11-12H2,1-10H3/t20-,21+/m1/s1
• InChIKey: VDUACHOSBFTCBP-RTWAWAEBSA-N
• XLogP: 3.91
• TPSA: 108.44 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.50
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cis-1-O-tert-butyl 2-O-ethyl (1S,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluorocyclopropane-1,2-dicarboxylate?

The IUPAC name of cis-1-O-tert-butyl 2-O-ethyl (1S,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluorocyclopropane-1,2-dicarboxylate (CID 134946039) is cis-1-O-tert-butyl 2-O-ethyl (1S,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluorocyclopropane-1,2-dicarboxylate.

What is the SMILES notation for cis-1-O-tert-butyl 2-O-ethyl (1S,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluorocyclopropane-1,2-dicarboxylate?

The canonical SMILES for cis-1-O-tert-butyl 2-O-ethyl (1S,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluorocyclopropane-1,2-dicarboxylate is CCOC(=O)[C@]1(F)C[C@@]1(C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of cis-1-O-tert-butyl 2-O-ethyl (1S,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluorocyclopropane-1,2-dicarboxylate?

The InChIKey is VDUACHOSBFTCBP-RTWAWAEBSA-N. The full InChI is InChI=1S/C21H34FNO8/c1-11-28-13(24)20(22)12-21(20,14(25)29-17(2,3)4)23(15(26)30-18(5,6)7)16(27)31-19(8,9)10/h11-12H2,1-10H3/t20-,21+/m1/s1.

What are the key properties of cis-1-O-tert-butyl 2-O-ethyl (1S,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluorocyclopropane-1,2-dicarboxylate?

cis-1-O-tert-butyl 2-O-ethyl (1S,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluorocyclopropane-1,2-dicarboxylate has a molecular weight of 447.50 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cis-1-O-tert-butyl 2-O-ethyl (1S,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluorocyclopropane-1,2-dicarboxylate is sourced from PubChem (CID 134946039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).