ethyl (3S)-4-(difluoromethylidene)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate

C15H21F2NO4 — CID 171768861

IUPACethyl (3S)-4-(difluoromethylidene)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C[C@H](NC(=O)OC(C)(C)C)C(=C(F)F)CC1
InChIInChI=1S/C15H21F2NO4/c1-5-21-13(19)9-6-7-10(12(16)17)11(8-9)18-14(20)22-15(2,3)4/h8,11H,5-7H2,1-4H3,(H,18,20)/t11-/m0/s1
InChIKeyKOYXVBNFTDSAPB-NSHDSACASA-N
MW317.33 g/mol
LogP3.31
Rot. Bonds3

About ethyl (3S)-4-(difluoromethylidene)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate

ethyl (3S)-4-(difluoromethylidene)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate (PubChem CID 171768861) has the molecular formula C15H21F2NO4 and a molecular weight of 317.33 g/mol. Its IUPAC name is ethyl (3S)-4-(difluoromethylidene)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-4-(difluoromethylidene)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate
PubChem CID171768861
Molecular FormulaC15H21F2NO4
Molecular Weight317.33 g/mol
Exact Mass317.14
IUPAC Nameethyl (3S)-4-(difluoromethylidene)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C[C@H](NC(=O)OC(C)(C)C)C(=C(F)F)CC1
InChIInChI=1S/C15H21F2NO4/c1-5-21-13(19)9-6-7-10(12(16)17)11(8-9)18-14(20)22-15(2,3)4/h8,11H,5-7H2,1-4H3,(H,18,20)/t11-/m0/s1
InChIKeyKOYXVBNFTDSAPB-NSHDSACASA-N
XLogP3.31
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.33
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-4-(difluoromethylidene)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate?
The IUPAC name of ethyl (3S)-4-(difluoromethylidene)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate (CID 171768861) is ethyl (3S)-4-(difluoromethylidene)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate.
What is the SMILES notation for ethyl (3S)-4-(difluoromethylidene)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate?
The canonical SMILES for ethyl (3S)-4-(difluoromethylidene)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate is CCOC(=O)C1=C[C@H](NC(=O)OC(C)(C)C)C(=C(F)F)CC1.
What is the InChIKey of ethyl (3S)-4-(difluoromethylidene)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate?
The InChIKey is KOYXVBNFTDSAPB-NSHDSACASA-N. The full InChI is InChI=1S/C15H21F2NO4/c1-5-21-13(19)9-6-7-10(12(16)17)11(8-9)18-14(20)22-15(2,3)4/h8,11H,5-7H2,1-4H3,(H,18,20)/t11-/m0/s1.
What are the key properties of ethyl (3S)-4-(difluoromethylidene)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate?
ethyl (3S)-4-(difluoromethylidene)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate has a molecular weight of 317.33 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-4-(difluoromethylidene)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate is sourced from PubChem (CID 171768861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).