methyl (2S)-2-[4-(difluoromethylidene)cyclohexyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

C15H23F2NO4 — CID 177311097

IUPACmethyl (2S)-2-[4-(difluoromethylidene)cyclohexyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCOC(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCC(=C(F)F)CC1
InChIInChI=1S/C15H23F2NO4/c1-15(2,3)22-14(20)18-11(13(19)21-4)9-5-7-10(8-6-9)12(16)17/h9,11H,5-8H2,1-4H3,(H,18,20)/t11-/m0/s1
InChIKeyWOEJKGCWTHBJAX-NSHDSACASA-N
MW319.35 g/mol
LogP3.39
Rot. Bonds3

About methyl (2S)-2-[4-(difluoromethylidene)cyclohexyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

methyl (2S)-2-[4-(difluoromethylidene)cyclohexyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (PubChem CID 177311097) has the molecular formula C15H23F2NO4 and a molecular weight of 319.35 g/mol. Its IUPAC name is methyl (2S)-2-[4-(difluoromethylidene)cyclohexyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-[4-(difluoromethylidene)cyclohexyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
PubChem CID177311097
Molecular FormulaC15H23F2NO4
Molecular Weight319.35 g/mol
Exact Mass319.16
IUPAC Namemethyl (2S)-2-[4-(difluoromethylidene)cyclohexyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCOC(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCC(=C(F)F)CC1
InChIInChI=1S/C15H23F2NO4/c1-15(2,3)22-14(20)18-11(13(19)21-4)9-5-7-10(8-6-9)12(16)17/h9,11H,5-8H2,1-4H3,(H,18,20)/t11-/m0/s1
InChIKeyWOEJKGCWTHBJAX-NSHDSACASA-N
XLogP3.39
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[4-(difluoromethylidene)cyclohexyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The IUPAC name of methyl (2S)-2-[4-(difluoromethylidene)cyclohexyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (CID 177311097) is methyl (2S)-2-[4-(difluoromethylidene)cyclohexyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.
What is the SMILES notation for methyl (2S)-2-[4-(difluoromethylidene)cyclohexyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The canonical SMILES for methyl (2S)-2-[4-(difluoromethylidene)cyclohexyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is COC(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCC(=C(F)F)CC1.
What is the InChIKey of methyl (2S)-2-[4-(difluoromethylidene)cyclohexyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The InChIKey is WOEJKGCWTHBJAX-NSHDSACASA-N. The full InChI is InChI=1S/C15H23F2NO4/c1-15(2,3)22-14(20)18-11(13(19)21-4)9-5-7-10(8-6-9)12(16)17/h9,11H,5-8H2,1-4H3,(H,18,20)/t11-/m0/s1.
What are the key properties of methyl (2S)-2-[4-(difluoromethylidene)cyclohexyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
methyl (2S)-2-[4-(difluoromethylidene)cyclohexyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate has a molecular weight of 319.35 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[4-(difluoromethylidene)cyclohexyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is sourced from PubChem (CID 177311097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).