methyl (2S)-2-(4,4-difluorocyclohexyl)-2-[(5-methyl-1,2-oxazol-3-yl)methoxycarbonylamino]acetate

C15H20F2N2O5 — CID 171790800

IUPACmethyl (2S)-2-(4,4-difluorocyclohexyl)-2-[(5-methyl-1,2-oxazol-3-yl)methoxycarbonylamino]acetate
SMILESCOC(=O)[C@@H](NC(=O)OCc1cc(C)on1)C1CCC(F)(F)CC1
InChIInChI=1S/C15H20F2N2O5/c1-9-7-11(19-24-9)8-23-14(21)18-12(13(20)22-2)10-3-5-15(16,17)6-4-10/h7,10,12H,3-6,8H2,1-2H3,(H,18,21)/t12-/m0/s1
InChIKeyNOHDIQXFEGCWIO-LBPRGKRZSA-N
MW346.33 g/mol
LogP2.58
Rot. Bonds5

About methyl (2S)-2-(4,4-difluorocyclohexyl)-2-[(5-methyl-1,2-oxazol-3-yl)methoxycarbonylamino]acetate

methyl (2S)-2-(4,4-difluorocyclohexyl)-2-[(5-methyl-1,2-oxazol-3-yl)methoxycarbonylamino]acetate (PubChem CID 171790800) has the molecular formula C15H20F2N2O5 and a molecular weight of 346.33 g/mol. Its IUPAC name is methyl (2S)-2-(4,4-difluorocyclohexyl)-2-[(5-methyl-1,2-oxazol-3-yl)methoxycarbonylamino]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-(4,4-difluorocyclohexyl)-2-[(5-methyl-1,2-oxazol-3-yl)methoxycarbonylamino]acetate
PubChem CID171790800
Molecular FormulaC15H20F2N2O5
Molecular Weight346.33 g/mol
Exact Mass346.13
IUPAC Namemethyl (2S)-2-(4,4-difluorocyclohexyl)-2-[(5-methyl-1,2-oxazol-3-yl)methoxycarbonylamino]acetate
SMILESCOC(=O)[C@@H](NC(=O)OCc1cc(C)on1)C1CCC(F)(F)CC1
InChIInChI=1S/C15H20F2N2O5/c1-9-7-11(19-24-9)8-23-14(21)18-12(13(20)22-2)10-3-5-15(16,17)6-4-10/h7,10,12H,3-6,8H2,1-2H3,(H,18,21)/t12-/m0/s1
InChIKeyNOHDIQXFEGCWIO-LBPRGKRZSA-N
XLogP2.58
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.33
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(4,4-difluorocyclohexyl)-2-[(5-methyl-1,2-oxazol-3-yl)methoxycarbonylamino]acetate?
The IUPAC name of methyl (2S)-2-(4,4-difluorocyclohexyl)-2-[(5-methyl-1,2-oxazol-3-yl)methoxycarbonylamino]acetate (CID 171790800) is methyl (2S)-2-(4,4-difluorocyclohexyl)-2-[(5-methyl-1,2-oxazol-3-yl)methoxycarbonylamino]acetate.
What is the SMILES notation for methyl (2S)-2-(4,4-difluorocyclohexyl)-2-[(5-methyl-1,2-oxazol-3-yl)methoxycarbonylamino]acetate?
The canonical SMILES for methyl (2S)-2-(4,4-difluorocyclohexyl)-2-[(5-methyl-1,2-oxazol-3-yl)methoxycarbonylamino]acetate is COC(=O)[C@@H](NC(=O)OCc1cc(C)on1)C1CCC(F)(F)CC1.
What is the InChIKey of methyl (2S)-2-(4,4-difluorocyclohexyl)-2-[(5-methyl-1,2-oxazol-3-yl)methoxycarbonylamino]acetate?
The InChIKey is NOHDIQXFEGCWIO-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H20F2N2O5/c1-9-7-11(19-24-9)8-23-14(21)18-12(13(20)22-2)10-3-5-15(16,17)6-4-10/h7,10,12H,3-6,8H2,1-2H3,(H,18,21)/t12-/m0/s1.
What are the key properties of methyl (2S)-2-(4,4-difluorocyclohexyl)-2-[(5-methyl-1,2-oxazol-3-yl)methoxycarbonylamino]acetate?
methyl (2S)-2-(4,4-difluorocyclohexyl)-2-[(5-methyl-1,2-oxazol-3-yl)methoxycarbonylamino]acetate has a molecular weight of 346.33 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(4,4-difluorocyclohexyl)-2-[(5-methyl-1,2-oxazol-3-yl)methoxycarbonylamino]acetate is sourced from PubChem (CID 171790800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).