ethyl 2-[[(R)-tert-butylsulfinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,4-difluorobut-2-enoate

C15H25F2NO5S — CID 159818465

IUPACethyl 2-[[(R)-tert-butylsulfinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,4-difluorobut-2-enoate
SMILESCCOC(=O)C(=CC(F)F)N(C(=O)OC(C)(C)C)[S@](=O)C(C)(C)C
InChIInChI=1S/C15H25F2NO5S/c1-8-22-12(19)10(9-11(16)17)18(24(21)15(5,6)7)13(20)23-14(2,3)4/h9,11H,8H2,1-7H3/t24-/m1/s1
InChIKeyAHSYQOFYWZGIPY-XMMPIXPASA-N
MW369.43 g/mol
LogP3.40
Rot. Bonds5

About ethyl 2-[[(R)-tert-butylsulfinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,4-difluorobut-2-enoate

ethyl 2-[[(R)-tert-butylsulfinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,4-difluorobut-2-enoate (PubChem CID 159818465) has the molecular formula C15H25F2NO5S and a molecular weight of 369.43 g/mol. Its IUPAC name is ethyl 2-[[(R)-tert-butylsulfinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,4-difluorobut-2-enoate.

Molecular Properties

Compound Nameethyl 2-[[(R)-tert-butylsulfinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,4-difluorobut-2-enoate
PubChem CID159818465
Molecular FormulaC15H25F2NO5S
Molecular Weight369.43 g/mol
Exact Mass369.14
IUPAC Nameethyl 2-[[(R)-tert-butylsulfinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,4-difluorobut-2-enoate
SMILESCCOC(=O)C(=CC(F)F)N(C(=O)OC(C)(C)C)[S@](=O)C(C)(C)C
InChIInChI=1S/C15H25F2NO5S/c1-8-22-12(19)10(9-11(16)17)18(24(21)15(5,6)7)13(20)23-14(2,3)4/h9,11H,8H2,1-7H3/t24-/m1/s1
InChIKeyAHSYQOFYWZGIPY-XMMPIXPASA-N
XLogP3.40
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 139554815
ethyl 2-[3-[2-[(2-ethoxy-2-oxoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]pent-4-enyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-oxoacetate
CID 135222481
ethyl (2S)-2-[[(2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-methylpentanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoroacetate
CID 102120259
7-O-tert-butyl 1-O-ethyl (2E,4E)-2,4,6-trimethylhepta-2,4-dienedioate
CID 102565669
ethyl 3-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 10682716
1-O-ethyl 7-O-methyl (Z,6S)-6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylhept-2-enedioate
CID 59050686
4-O-tert-butyl 1-O-ethyl 2-oxo-3-propan-2-ylbutanedioate
CID 10015373
tert-butyl N-ethyl-N-(2-fluoropropyl)carbamate
CID 123629374
ethyl 2-chloro-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinylidene]acetate
CID 123905415
2-[carbamoyl(sulfinato)carbamoyl]oxy-2-methylpropane
CID 91488525
tert-butyl N-(2-fluoropropyl)-N-methylcarbamate
CID 123325523
ethyl 3-fluoro-3-methyl-2-oxobutanoate
CID 10511185

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(R)-tert-butylsulfinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,4-difluorobut-2-enoate?
The IUPAC name of ethyl 2-[[(R)-tert-butylsulfinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,4-difluorobut-2-enoate (CID 159818465) is ethyl 2-[[(R)-tert-butylsulfinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,4-difluorobut-2-enoate.
What is the SMILES notation for ethyl 2-[[(R)-tert-butylsulfinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,4-difluorobut-2-enoate?
The canonical SMILES for ethyl 2-[[(R)-tert-butylsulfinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,4-difluorobut-2-enoate is CCOC(=O)C(=CC(F)F)N(C(=O)OC(C)(C)C)[S@](=O)C(C)(C)C.
What is the InChIKey of ethyl 2-[[(R)-tert-butylsulfinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,4-difluorobut-2-enoate?
The InChIKey is AHSYQOFYWZGIPY-XMMPIXPASA-N. The full InChI is InChI=1S/C15H25F2NO5S/c1-8-22-12(19)10(9-11(16)17)18(24(21)15(5,6)7)13(20)23-14(2,3)4/h9,11H,8H2,1-7H3/t24-/m1/s1.
What are the key properties of ethyl 2-[[(R)-tert-butylsulfinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,4-difluorobut-2-enoate?
ethyl 2-[[(R)-tert-butylsulfinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,4-difluorobut-2-enoate has a molecular weight of 369.43 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(R)-tert-butylsulfinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4,4-difluorobut-2-enoate is sourced from PubChem (CID 159818465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).