trans-methyl (1R,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-(iodomethyl)cyclopropane-1-carboxylate

C16H25FINO6 — CID 50902886

IUPACtrans-methyl (1R,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-(iodomethyl)cyclopropane-1-carboxylate
SMILESCOC(=O)[C@]1(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C[C@@]1(F)CI
InChIInChI=1S/C16H25FINO6/c1-13(2,3)24-11(21)19(12(22)25-14(4,5)6)16(10(20)23-7)8-15(16,17)9-18/h8-9H2,1-7H3/t15-,16-/m1/s1
InChIKeySUWHNSPSPXWLNS-HZPDHXFCSA-N
MW473.28 g/mol
LogP3.62
Rot. Bonds3

About trans-methyl (1R,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-(iodomethyl)cyclopropane-1-carboxylate

trans-methyl (1R,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-(iodomethyl)cyclopropane-1-carboxylate (PubChem CID 50902886) has the molecular formula C16H25FINO6 and a molecular weight of 473.28 g/mol. Its IUPAC name is trans-methyl (1R,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-(iodomethyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-(iodomethyl)cyclopropane-1-carboxylate
PubChem CID50902886
Molecular FormulaC16H25FINO6
Molecular Weight473.28 g/mol
Exact Mass473.07
IUPAC Nametrans-methyl (1R,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-(iodomethyl)cyclopropane-1-carboxylate
SMILESCOC(=O)[C@]1(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C[C@@]1(F)CI
InChIInChI=1S/C16H25FINO6/c1-13(2,3)24-11(21)19(12(22)25-14(4,5)6)16(10(20)23-7)8-15(16,17)9-18/h8-9H2,1-7H3/t15-,16-/m1/s1
InChIKeySUWHNSPSPXWLNS-HZPDHXFCSA-N
XLogP3.62
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.28
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-(iodomethyl)cyclopropane-1-carboxylate?
The IUPAC name of trans-methyl (1R,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-(iodomethyl)cyclopropane-1-carboxylate (CID 50902886) is trans-methyl (1R,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-(iodomethyl)cyclopropane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-(iodomethyl)cyclopropane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-(iodomethyl)cyclopropane-1-carboxylate is COC(=O)[C@]1(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C[C@@]1(F)CI.
What is the InChIKey of trans-methyl (1R,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-(iodomethyl)cyclopropane-1-carboxylate?
The InChIKey is SUWHNSPSPXWLNS-HZPDHXFCSA-N. The full InChI is InChI=1S/C16H25FINO6/c1-13(2,3)24-11(21)19(12(22)25-14(4,5)6)16(10(20)23-7)8-15(16,17)9-18/h8-9H2,1-7H3/t15-,16-/m1/s1.
What are the key properties of trans-methyl (1R,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-(iodomethyl)cyclopropane-1-carboxylate?
trans-methyl (1R,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-(iodomethyl)cyclopropane-1-carboxylate has a molecular weight of 473.28 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,2S)-1-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-2-(iodomethyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 50902886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).