tert-butyl N-[(Z)-3-fluoro-4-hydroxybut-2-enyl]carbamate;tert-butyl N-[(E)-3-fluoro-4-hydroxybut-2-enyl]carbamate;ethyl (Z)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate;ethyl (E)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate

C40H68F4N4O14 — CID 160597909

IUPACtert-butyl N-[(Z)-3-fluoro-4-hydroxybut-2-enyl]carbamate;tert-butyl N-[(E)-3-fluoro-4-hydroxybut-2-enyl]carbamate;ethyl (Z)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate;ethyl (E)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
SMILESCC(C)(C)OC(=O)NC/C=C(/F)CO.CC(C)(C)OC(=O)NC/C=C(\F)CO.CCOC(=O)/C(F)=C/CNC(=O)OC(C)(C)C.CCOC(=O)/C(F)=C\CNC(=O)OC(C)(C)C
InChIInChI=1S/2C11H18FNO4.2C9H16FNO3/c2*1-5-16-9(14)8(12)6-7-13-10(15)17-11(2,3)4;2*1-9(2,3)14-8(13)11-5-4-7(10)6-12/h2*6H,5,7H2,1-4H3,(H,13,15);2*4,12H,5-6H2,1-3H3,(H,11,13)/b8-6+;8-6-;7-4+;7-4-
InChIKeyRDWOSIVYHWHQNM-YBFPFDEQSA-N
MW904.99 g/mol
LogP6.57
Rot. Bonds14

About tert-butyl N-[(Z)-3-fluoro-4-hydroxybut-2-enyl]carbamate;tert-butyl N-[(E)-3-fluoro-4-hydroxybut-2-enyl]carbamate;ethyl (Z)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate;ethyl (E)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate

tert-butyl N-[(Z)-3-fluoro-4-hydroxybut-2-enyl]carbamate;tert-butyl N-[(E)-3-fluoro-4-hydroxybut-2-enyl]carbamate;ethyl (Z)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate;ethyl (E)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate (PubChem CID 160597909) has the molecular formula C40H68F4N4O14 and a molecular weight of 904.99 g/mol. Its IUPAC name is tert-butyl N-[(Z)-3-fluoro-4-hydroxybut-2-enyl]carbamate;tert-butyl N-[(E)-3-fluoro-4-hydroxybut-2-enyl]carbamate;ethyl (Z)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate;ethyl (E)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate.

Molecular Properties

Compound Nametert-butyl N-[(Z)-3-fluoro-4-hydroxybut-2-enyl]carbamate;tert-butyl N-[(E)-3-fluoro-4-hydroxybut-2-enyl]carbamate;ethyl (Z)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate;ethyl (E)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
PubChem CID160597909
Molecular FormulaC40H68F4N4O14
Molecular Weight904.99 g/mol
Exact Mass904.47
IUPAC Nametert-butyl N-[(Z)-3-fluoro-4-hydroxybut-2-enyl]carbamate;tert-butyl N-[(E)-3-fluoro-4-hydroxybut-2-enyl]carbamate;ethyl (Z)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate;ethyl (E)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
SMILESCC(C)(C)OC(=O)NC/C=C(/F)CO.CC(C)(C)OC(=O)NC/C=C(\F)CO.CCOC(=O)/C(F)=C/CNC(=O)OC(C)(C)C.CCOC(=O)/C(F)=C\CNC(=O)OC(C)(C)C
InChIInChI=1S/2C11H18FNO4.2C9H16FNO3/c2*1-5-16-9(14)8(12)6-7-13-10(15)17-11(2,3)4;2*1-9(2,3)14-8(13)11-5-4-7(10)6-12/h2*6H,5,7H2,1-4H3,(H,13,15);2*4,12H,5-6H2,1-3H3,(H,11,13)/b8-6+;8-6-;7-4+;7-4-
InChIKeyRDWOSIVYHWHQNM-YBFPFDEQSA-N
XLogP6.57
TPSA246.38 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500904.99
LogP ≤ 56.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl N-[(Z)-3-fluoro-4-hydroxybut-2-enyl]carbamate;tert-butyl N-[(E)-3-fluoro-4-hydroxybut-2-enyl]carbamate;ethyl (Z)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate;ethyl (E)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-(3-fluoro-4-hydroxybut-2-enyl)carbamate
CID 71437553
2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoic acid
CID 154272806
tert-butyl N-[(E)-3-fluoro-4-hydroxybut-2-enyl]carbamate;[(E)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl] methanesulfonate;methanesulfonyl chloride
CID 159863410
tert-butyl N-[(Z)-4-azido-3-fluorobut-2-enyl]carbamate
CID 154734307
ethyl (E)-2-fluoro-5,5-dimethylhex-2-enoate
CID 71480714
methyl (E)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
CID 14539281
ethyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoate
CID 15458544
2-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoic acid
CID 162625001
ethyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
CID 101049189
ethyl (Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
CID 10633164
ethyl (E)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate
CID 166436682
tert-butyl N-[(E)-4-aminobut-2-enyl]carbamate
CID 18947920

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(Z)-3-fluoro-4-hydroxybut-2-enyl]carbamate;tert-butyl N-[(E)-3-fluoro-4-hydroxybut-2-enyl]carbamate;ethyl (Z)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate;ethyl (E)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate?
The IUPAC name of tert-butyl N-[(Z)-3-fluoro-4-hydroxybut-2-enyl]carbamate;tert-butyl N-[(E)-3-fluoro-4-hydroxybut-2-enyl]carbamate;ethyl (Z)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate;ethyl (E)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate (CID 160597909) is tert-butyl N-[(Z)-3-fluoro-4-hydroxybut-2-enyl]carbamate;tert-butyl N-[(E)-3-fluoro-4-hydroxybut-2-enyl]carbamate;ethyl (Z)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate;ethyl (E)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate.
What is the SMILES notation for tert-butyl N-[(Z)-3-fluoro-4-hydroxybut-2-enyl]carbamate;tert-butyl N-[(E)-3-fluoro-4-hydroxybut-2-enyl]carbamate;ethyl (Z)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate;ethyl (E)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate?
The canonical SMILES for tert-butyl N-[(Z)-3-fluoro-4-hydroxybut-2-enyl]carbamate;tert-butyl N-[(E)-3-fluoro-4-hydroxybut-2-enyl]carbamate;ethyl (Z)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate;ethyl (E)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate is CC(C)(C)OC(=O)NC/C=C(/F)CO.CC(C)(C)OC(=O)NC/C=C(\F)CO.CCOC(=O)/C(F)=C/CNC(=O)OC(C)(C)C.CCOC(=O)/C(F)=C\CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(Z)-3-fluoro-4-hydroxybut-2-enyl]carbamate;tert-butyl N-[(E)-3-fluoro-4-hydroxybut-2-enyl]carbamate;ethyl (Z)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate;ethyl (E)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate?
The InChIKey is RDWOSIVYHWHQNM-YBFPFDEQSA-N. The full InChI is InChI=1S/2C11H18FNO4.2C9H16FNO3/c2*1-5-16-9(14)8(12)6-7-13-10(15)17-11(2,3)4;2*1-9(2,3)14-8(13)11-5-4-7(10)6-12/h2*6H,5,7H2,1-4H3,(H,13,15);2*4,12H,5-6H2,1-3H3,(H,11,13)/b8-6+;8-6-;7-4+;7-4-.
What are the key properties of tert-butyl N-[(Z)-3-fluoro-4-hydroxybut-2-enyl]carbamate;tert-butyl N-[(E)-3-fluoro-4-hydroxybut-2-enyl]carbamate;ethyl (Z)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate;ethyl (E)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate?
tert-butyl N-[(Z)-3-fluoro-4-hydroxybut-2-enyl]carbamate;tert-butyl N-[(E)-3-fluoro-4-hydroxybut-2-enyl]carbamate;ethyl (Z)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate;ethyl (E)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate has a molecular weight of 904.99 g/mol, XLogP of 6.57, 14 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(Z)-3-fluoro-4-hydroxybut-2-enyl]carbamate;tert-butyl N-[(E)-3-fluoro-4-hydroxybut-2-enyl]carbamate;ethyl (Z)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate;ethyl (E)-2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate is sourced from PubChem (CID 160597909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).