cis-methyl (1S,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(E)-2-dimethylphosphorylethenyl]-2-fluorocyclopropane-1-carboxylate

C19H31FNO7P — CID 159072433

IUPACcis-methyl (1S,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(E)-2-dimethylphosphorylethenyl]-2-fluorocyclopropane-1-carboxylate
SMILESCOC(=O)[C@@]1(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C[C@@]1(F)/C=C/P(C)(C)=O
InChIInChI=1S/C19H31FNO7P/c1-16(2,3)27-14(23)21(15(24)28-17(4,5)6)19(13(22)26-7)12-18(19,20)10-11-29(8,9)25/h10-11H,12H2,1-9H3/b11-10+/t18-,19-/m0/s1
InChIKeyJZVHNSCSFGBYDO-MIMFYIINSA-N
MW435.43 g/mol
LogP4.32
Rot. Bonds4

About cis-methyl (1S,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(E)-2-dimethylphosphorylethenyl]-2-fluorocyclopropane-1-carboxylate

cis-methyl (1S,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(E)-2-dimethylphosphorylethenyl]-2-fluorocyclopropane-1-carboxylate (PubChem CID 159072433) has the molecular formula C19H31FNO7P and a molecular weight of 435.43 g/mol. Its IUPAC name is cis-methyl (1S,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(E)-2-dimethylphosphorylethenyl]-2-fluorocyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1S,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(E)-2-dimethylphosphorylethenyl]-2-fluorocyclopropane-1-carboxylate
PubChem CID159072433
Molecular FormulaC19H31FNO7P
Molecular Weight435.43 g/mol
Exact Mass435.18
IUPAC Namecis-methyl (1S,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(E)-2-dimethylphosphorylethenyl]-2-fluorocyclopropane-1-carboxylate
SMILESCOC(=O)[C@@]1(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C[C@@]1(F)/C=C/P(C)(C)=O
InChIInChI=1S/C19H31FNO7P/c1-16(2,3)27-14(23)21(15(24)28-17(4,5)6)19(13(22)26-7)12-18(19,20)10-11-29(8,9)25/h10-11H,12H2,1-9H3/b11-10+/t18-,19-/m0/s1
InChIKeyJZVHNSCSFGBYDO-MIMFYIINSA-N
XLogP4.32
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.43
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-methyl (1S,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(E)-2-dimethylphosphorylethenyl]-2-fluorocyclopropane-1-carboxylate?
The IUPAC name of cis-methyl (1S,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(E)-2-dimethylphosphorylethenyl]-2-fluorocyclopropane-1-carboxylate (CID 159072433) is cis-methyl (1S,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(E)-2-dimethylphosphorylethenyl]-2-fluorocyclopropane-1-carboxylate.
What is the SMILES notation for cis-methyl (1S,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(E)-2-dimethylphosphorylethenyl]-2-fluorocyclopropane-1-carboxylate?
The canonical SMILES for cis-methyl (1S,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(E)-2-dimethylphosphorylethenyl]-2-fluorocyclopropane-1-carboxylate is COC(=O)[C@@]1(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C[C@@]1(F)/C=C/P(C)(C)=O.
What is the InChIKey of cis-methyl (1S,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(E)-2-dimethylphosphorylethenyl]-2-fluorocyclopropane-1-carboxylate?
The InChIKey is JZVHNSCSFGBYDO-MIMFYIINSA-N. The full InChI is InChI=1S/C19H31FNO7P/c1-16(2,3)27-14(23)21(15(24)28-17(4,5)6)19(13(22)26-7)12-18(19,20)10-11-29(8,9)25/h10-11H,12H2,1-9H3/b11-10+/t18-,19-/m0/s1.
What are the key properties of cis-methyl (1S,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(E)-2-dimethylphosphorylethenyl]-2-fluorocyclopropane-1-carboxylate?
cis-methyl (1S,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(E)-2-dimethylphosphorylethenyl]-2-fluorocyclopropane-1-carboxylate has a molecular weight of 435.43 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1S,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(E)-2-dimethylphosphorylethenyl]-2-fluorocyclopropane-1-carboxylate is sourced from PubChem (CID 159072433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).