trans-ethyl (1S,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-methylcyclopropane-1-carboxylate

C17H28FNO6 — CID 134853517

IUPACtrans-ethyl (1S,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-methylcyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@]1(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C[C@]1(C)F
InChIInChI=1S/C17H28FNO6/c1-9-23-11(20)17(10-16(17,8)18)19(12(21)24-14(2,3)4)13(22)25-15(5,6)7/h9-10H2,1-8H3/t16-,17-/m0/s1
InChIKeyMGCXOPVCRBGNGV-IRXDYDNUSA-N
MW361.41 g/mol
LogP3.59
Rot. Bonds3

About trans-ethyl (1S,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-methylcyclopropane-1-carboxylate

trans-ethyl (1S,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-methylcyclopropane-1-carboxylate (PubChem CID 134853517) has the molecular formula C17H28FNO6 and a molecular weight of 361.41 g/mol. Its IUPAC name is trans-ethyl (1S,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1S,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-methylcyclopropane-1-carboxylate
PubChem CID134853517
Molecular FormulaC17H28FNO6
Molecular Weight361.41 g/mol
Exact Mass361.19
IUPAC Nametrans-ethyl (1S,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-methylcyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@]1(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C[C@]1(C)F
InChIInChI=1S/C17H28FNO6/c1-9-23-11(20)17(10-16(17,8)18)19(12(21)24-14(2,3)4)13(22)25-15(5,6)7/h9-10H2,1-8H3/t16-,17-/m0/s1
InChIKeyMGCXOPVCRBGNGV-IRXDYDNUSA-N
XLogP3.59
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 53.59
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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Related Compounds

cis-methyl (1S,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-formylcyclopropane-1-carboxylate
CID 50902793
cis-ethyl (1R,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-methylcyclopropane-1-carboxylate
CID 134853131
Methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-4-methylpentanoate
CID 138964429
trans-methyl (1R,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-(iodomethyl)cyclopropane-1-carboxylate
CID 50902886
trans-methyl (1R,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-formylcyclopropane-1-carboxylate
CID 50902887
cis-methyl (1S,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-(iodomethyl)cyclopropane-1-carboxylate
CID 50903089
Methyl 1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-(iodomethyl)cyclopropane-1-carboxylate
CID 57519361
ethyl (1R,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(difluoromethyl)cyclopropane-1-carboxylate
CID 57740226
methyl (2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-(iodomethyl)cyclopropane-1-carboxylate
CID 68172492
methyl (2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(dimethylphosphorylmethyl)-2-fluorocyclopropane-1-carboxylate
CID 68172502
ethyl (1R,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(2,2-difluoroethenyl)cyclopropane-1-carboxylate
CID 68321414
trans-methyl (1R,2R)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-methylcyclopropane-1-carboxylate
CID 70809550

Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1S,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-methylcyclopropane-1-carboxylate?
The IUPAC name of trans-ethyl (1S,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-methylcyclopropane-1-carboxylate (CID 134853517) is trans-ethyl (1S,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-methylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1S,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-methylcyclopropane-1-carboxylate?
The canonical SMILES for trans-ethyl (1S,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-methylcyclopropane-1-carboxylate is CCOC(=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 trans-ethyl (1S,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-methylcyclopropane-1-carboxylate?
The InChIKey is MGCXOPVCRBGNGV-IRXDYDNUSA-N. The full InChI is InChI=1S/C17H28FNO6/c1-9-23-11(20)17(10-16(17,8)18)19(12(21)24-14(2,3)4)13(22)25-15(5,6)7/h9-10H2,1-8H3/t16-,17-/m0/s1.
What are the key properties of trans-ethyl (1S,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-methylcyclopropane-1-carboxylate?
trans-ethyl (1S,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-methylcyclopropane-1-carboxylate has a molecular weight of 361.41 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1S,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 134853517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).