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

C21H34FNO8 — CID 135061602

IUPAC1-O-tert-butyl 2-O-ethyl 1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluorocyclopropane-1,2-dicarboxylate
SMILESCCOC(=O)C1(F)CC1(C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=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
InChIKeyVDUACHOSBFTCBP-UHFFFAOYSA-N
MW447.50 g/mol
LogP3.91
Rot. Bonds4

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

1-O-tert-butyl 2-O-ethyl 1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluorocyclopropane-1,2-dicarboxylate (PubChem CID 135061602) has the molecular formula C21H34FNO8 and a molecular weight of 447.50 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl 1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluorocyclopropane-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-ethyl 1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluorocyclopropane-1,2-dicarboxylate
PubChem CID135061602
Molecular FormulaC21H34FNO8
Molecular Weight447.50 g/mol
Exact Mass447.23
IUPAC Name1-O-tert-butyl 2-O-ethyl 1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluorocyclopropane-1,2-dicarboxylate
SMILESCCOC(=O)C1(F)CC1(C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=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
InChIKeyVDUACHOSBFTCBP-UHFFFAOYSA-N
XLogP3.91
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-ethyl 1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluorocyclopropane-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-ethyl 1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluorocyclopropane-1,2-dicarboxylate (CID 135061602) is 1-O-tert-butyl 2-O-ethyl 1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluorocyclopropane-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl 1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluorocyclopropane-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-ethyl 1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluorocyclopropane-1,2-dicarboxylate is CCOC(=O)C1(F)CC1(C(=O)OC(C)(C)C)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-ethyl 1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluorocyclopropane-1,2-dicarboxylate?
The InChIKey is VDUACHOSBFTCBP-UHFFFAOYSA-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.
What are the key properties of 1-O-tert-butyl 2-O-ethyl 1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluorocyclopropane-1,2-dicarboxylate?
1-O-tert-butyl 2-O-ethyl 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 1-O-tert-butyl 2-O-ethyl 1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluorocyclopropane-1,2-dicarboxylate is sourced from PubChem (CID 135061602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).