ethyl (3Z)-3-[di(propan-2-yl)amino]-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylimino)propanoate

C15H21F9N2O4S — CID 177458587

IUPACethyl (3Z)-3-[di(propan-2-yl)amino]-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylimino)propanoate
SMILESCCOC(=O)C/C(=N/S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)N(C(C)C)C(C)C
InChIInChI=1S/C15H21F9N2O4S/c1-6-30-11(27)7-10(26(8(2)3)9(4)5)25-31(28,29)15(23,24)13(18,19)12(16,17)14(20,21)22/h8-9H,6-7H2,1-5H3/b25-10-
InChIKeyCVSXGCVONADPEL-MRUKODCESA-N
MW496.39 g/mol
LogP4.21
Rot. Bonds9

About ethyl (3Z)-3-[di(propan-2-yl)amino]-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylimino)propanoate

ethyl (3Z)-3-[di(propan-2-yl)amino]-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylimino)propanoate (PubChem CID 177458587) has the molecular formula C15H21F9N2O4S and a molecular weight of 496.39 g/mol. Its IUPAC name is ethyl (3Z)-3-[di(propan-2-yl)amino]-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylimino)propanoate.

Molecular Properties

Compound Nameethyl (3Z)-3-[di(propan-2-yl)amino]-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylimino)propanoate
PubChem CID177458587
Molecular FormulaC15H21F9N2O4S
Molecular Weight496.39 g/mol
Exact Mass496.11
IUPAC Nameethyl (3Z)-3-[di(propan-2-yl)amino]-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylimino)propanoate
SMILESCCOC(=O)C/C(=N/S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)N(C(C)C)C(C)C
InChIInChI=1S/C15H21F9N2O4S/c1-6-30-11(27)7-10(26(8(2)3)9(4)5)25-31(28,29)15(23,24)13(18,19)12(16,17)14(20,21)22/h8-9H,6-7H2,1-5H3/b25-10-
InChIKeyCVSXGCVONADPEL-MRUKODCESA-N
XLogP4.21
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.39
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[3,3,4,4,5,5,6,6,6-nonafluoro-1-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)hexyl]amino]acetate
CID 139988731
ethyl 2,2-difluoro-2-[fluoro(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)amino]acetate
CID 174948160
ethyl 3-[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]-2-[[methyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]methyl]propanoate
CID 139990724
ethyl 3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-octadecafluoro-3-methylundecanoate
CID 139719370
ethyl 3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)-2-methylidenebutanoate
CID 87580496
ethyl 2,2-difluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonylamino)acetate
CID 141495128
ethyl (3S,4R)-5-[di(propan-2-yl)amino]-3,4-dimethyl-5-oxopentanoate
CID 134905505
ethyl 3,4,4,5,5,5-hexafluoro-3-(trifluoromethyl)pentanoate
CID 170871929
methyl 2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)acetate
CID 53386603
ethyl (3R)-3-amino-4,4,5,5,6,6,6-heptafluorohexanoate
CID 171210387
ethyl 2-methyl-3-[methyl(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfonyl)amino]prop-2-enoate
CID 175009322
3-[(3-ethoxy-3-oxopropanoyl)amino]-4,4,4-trifluoro-2,3-dimethylbutanoic acid
CID 88504083

Frequently Asked Questions

What is the IUPAC name of ethyl (3Z)-3-[di(propan-2-yl)amino]-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylimino)propanoate?
The IUPAC name of ethyl (3Z)-3-[di(propan-2-yl)amino]-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylimino)propanoate (CID 177458587) is ethyl (3Z)-3-[di(propan-2-yl)amino]-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylimino)propanoate.
What is the SMILES notation for ethyl (3Z)-3-[di(propan-2-yl)amino]-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylimino)propanoate?
The canonical SMILES for ethyl (3Z)-3-[di(propan-2-yl)amino]-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylimino)propanoate is CCOC(=O)C/C(=N/S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)N(C(C)C)C(C)C.
What is the InChIKey of ethyl (3Z)-3-[di(propan-2-yl)amino]-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylimino)propanoate?
The InChIKey is CVSXGCVONADPEL-MRUKODCESA-N. The full InChI is InChI=1S/C15H21F9N2O4S/c1-6-30-11(27)7-10(26(8(2)3)9(4)5)25-31(28,29)15(23,24)13(18,19)12(16,17)14(20,21)22/h8-9H,6-7H2,1-5H3/b25-10-.
What are the key properties of ethyl (3Z)-3-[di(propan-2-yl)amino]-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylimino)propanoate?
ethyl (3Z)-3-[di(propan-2-yl)amino]-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylimino)propanoate has a molecular weight of 496.39 g/mol, XLogP of 4.21, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3Z)-3-[di(propan-2-yl)amino]-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylimino)propanoate is sourced from PubChem (CID 177458587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).