cis-methyl (1R,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-methylcyclopropane-1-carboxylate

C16H26FNO6 — CID 70809551

IUPACcis-methyl (1R,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-methylcyclopropane-1-carboxylate
SMILESCOC(=O)[C@]1(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C[C@]1(C)F
InChIInChI=1S/C16H26FNO6/c1-13(2,3)23-11(20)18(12(21)24-14(4,5)6)16(10(19)22-8)9-15(16,7)17/h9H2,1-8H3/t15-,16+/m0/s1
InChIKeyCPPLDUMUWASJID-JKSUJKDBSA-N
MW347.38 g/mol
LogP3.20
Rot. Bonds2

About cis-methyl (1R,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-methylcyclopropane-1-carboxylate

cis-methyl (1R,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-methylcyclopropane-1-carboxylate (PubChem CID 70809551) has the molecular formula C16H26FNO6 and a molecular weight of 347.38 g/mol. Its IUPAC name is cis-methyl (1R,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1R,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-methylcyclopropane-1-carboxylate
PubChem CID70809551
Molecular FormulaC16H26FNO6
Molecular Weight347.38 g/mol
Exact Mass347.17
IUPAC Namecis-methyl (1R,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-methylcyclopropane-1-carboxylate
SMILESCOC(=O)[C@]1(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C[C@]1(C)F
InChIInChI=1S/C16H26FNO6/c1-13(2,3)23-11(20)18(12(21)24-14(4,5)6)16(10(19)22-8)9-15(16,7)17/h9H2,1-8H3/t15-,16+/m0/s1
InChIKeyCPPLDUMUWASJID-JKSUJKDBSA-N
XLogP3.20
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 cis-methyl (1R,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-methylcyclopropane-1-carboxylate?
The IUPAC name of cis-methyl (1R,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-methylcyclopropane-1-carboxylate (CID 70809551) is cis-methyl (1R,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-methylcyclopropane-1-carboxylate.
What is the SMILES notation for cis-methyl (1R,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-methylcyclopropane-1-carboxylate?
The canonical SMILES for cis-methyl (1R,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-methylcyclopropane-1-carboxylate is COC(=O)[C@]1(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C[C@]1(C)F.
What is the InChIKey of cis-methyl (1R,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-methylcyclopropane-1-carboxylate?
The InChIKey is CPPLDUMUWASJID-JKSUJKDBSA-N. The full InChI is InChI=1S/C16H26FNO6/c1-13(2,3)23-11(20)18(12(21)24-14(4,5)6)16(10(19)22-8)9-15(16,7)17/h9H2,1-8H3/t15-,16+/m0/s1.
What are the key properties of cis-methyl (1R,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-methylcyclopropane-1-carboxylate?
cis-methyl (1R,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-methylcyclopropane-1-carboxylate has a molecular weight of 347.38 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1R,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 70809551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).