trans-methyl (1R,2S)-2-fluoro-2-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate

C11H18FNO5 — CID 50903254

IUPACtrans-methyl (1R,2S)-2-fluoro-2-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
SMILESCOC(=O)[C@]1(NC(=O)OC(C)(C)C)C[C@@]1(F)CO
InChIInChI=1S/C11H18FNO5/c1-9(2,3)18-8(16)13-11(7(15)17-4)5-10(11,12)6-14/h14H,5-6H2,1-4H3,(H,13,16)/t10-,11-/m1/s1
InChIKeyLSGVTGZNDKAEBI-GHMZBOCLSA-N
MW263.26 g/mol
LogP0.53
Rot. Bonds3

About trans-methyl (1R,2S)-2-fluoro-2-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate

trans-methyl (1R,2S)-2-fluoro-2-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate (PubChem CID 50903254) has the molecular formula C11H18FNO5 and a molecular weight of 263.26 g/mol. Its IUPAC name is trans-methyl (1R,2S)-2-fluoro-2-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,2S)-2-fluoro-2-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
PubChem CID50903254
Molecular FormulaC11H18FNO5
Molecular Weight263.26 g/mol
Exact Mass263.12
IUPAC Nametrans-methyl (1R,2S)-2-fluoro-2-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
SMILESCOC(=O)[C@]1(NC(=O)OC(C)(C)C)C[C@@]1(F)CO
InChIInChI=1S/C11H18FNO5/c1-9(2,3)18-8(16)13-11(7(15)17-4)5-10(11,12)6-14/h14H,5-6H2,1-4H3,(H,13,16)/t10-,11-/m1/s1
InChIKeyLSGVTGZNDKAEBI-GHMZBOCLSA-N
XLogP0.53
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.26
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,2S)-2-fluoro-2-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate?
The IUPAC name of trans-methyl (1R,2S)-2-fluoro-2-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate (CID 50903254) is trans-methyl (1R,2S)-2-fluoro-2-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,2S)-2-fluoro-2-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,2S)-2-fluoro-2-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate is COC(=O)[C@]1(NC(=O)OC(C)(C)C)C[C@@]1(F)CO.
What is the InChIKey of trans-methyl (1R,2S)-2-fluoro-2-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate?
The InChIKey is LSGVTGZNDKAEBI-GHMZBOCLSA-N. The full InChI is InChI=1S/C11H18FNO5/c1-9(2,3)18-8(16)13-11(7(15)17-4)5-10(11,12)6-14/h14H,5-6H2,1-4H3,(H,13,16)/t10-,11-/m1/s1.
What are the key properties of trans-methyl (1R,2S)-2-fluoro-2-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate?
trans-methyl (1R,2S)-2-fluoro-2-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate has a molecular weight of 263.26 g/mol, XLogP of 0.53, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,2S)-2-fluoro-2-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate is sourced from PubChem (CID 50903254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).