Methyl 4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]but-2-enoate

C18H21F2NO6 — CID 68796639

IUPACmethyl 4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]but-2-enoate
SMILESCC(C)(C)OC(=O)N(C(=CC(F)F)C(=O)OC)C(=O)OCC1=CC=CC=C1
InChIInChI=1S/C18H21F2NO6/c1-18(2,3)27-17(24)21(13(10-14(19)20)15(22)25-4)16(23)26-11-12-8-6-5-7-9-12/h5-10,14H,11H2,1-4H3
InChIKeyWYOVFKJNDQOGFX-UHFFFAOYSA-N
MW385.40 g/mol
LogP3.80
Rot. Bonds9

About Methyl 4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]but-2-enoate

Methyl 4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]but-2-enoate (PubChem CID 68796639) has the molecular formula C18H21F2NO6 and a molecular weight of 385.40 g/mol. Its IUPAC name is methyl 4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]but-2-enoate.

Molecular Properties

Compound NameMethyl 4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]but-2-enoate
PubChem CID68796639
Molecular FormulaC18H21F2NO6
Molecular Weight385.40 g/mol
Exact Mass385.13
IUPAC Namemethyl 4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]but-2-enoate
SMILESCC(C)(C)OC(=O)N(C(=CC(F)F)C(=O)OC)C(=O)OCC1=CC=CC=C1
InChIInChI=1S/C18H21F2NO6/c1-18(2,3)27-17(24)21(13(10-14(19)20)15(22)25-4)16(23)26-11-12-8-6-5-7-9-12/h5-10,14H,11H2,1-4H3
InChIKeyWYOVFKJNDQOGFX-UHFFFAOYSA-N
XLogP3.80
TPSA82.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity565

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Benzyl 2-(bis((tert-butoxy)carbonyl)amino)prop-2-enoate
CID 86812199
1-benzyl 2-methyl 4,5-dihydro-1H-pyrrole-1,2-dicarboxylate
CID 51002583
Benzyl 2-{[(tert-butoxy)carbonyl](methyl)amino}prop-2-enoate
CID 129987110
Methyl-2-(((benzyloxy)carbonyl)amino)-4,4-difluorobut-2-enoate
CID 76653882
Benzyl 5,5-dimethyl-3-methylidene-2-oxomorpholine-4-carboxylate
CID 871280
Z-Dehydro-Ala-OMe
CID 3525700
2-(Benzyloxycarbonylamino)-2-butenoic acid methyl ester
CID 11075838
methyl (E)-2-(phenylmethoxycarbonylamino)but-2-enoate
CID 11253700
N-Boc-dehydroAla-OBn
CID 11832706
benzyl (Z)-2-[(2,2,2-trifluoroacetyl)amino]but-2-enoate
CID 100937557
Benzyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-fluoro-4-methylpentanoate
CID 138964425
1,1,1,3,3,3-Hexafluoropropan-2-yl 2-(phenylmethoxycarbonylamino)prop-2-enoate
CID 138964962

Frequently Asked Questions

What is the IUPAC name of Methyl 4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]but-2-enoate?
The IUPAC name of Methyl 4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]but-2-enoate (CID 68796639) is methyl 4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]but-2-enoate.
What is the SMILES notation for Methyl 4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]but-2-enoate?
The canonical SMILES for Methyl 4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]but-2-enoate is CC(C)(C)OC(=O)N(C(=CC(F)F)C(=O)OC)C(=O)OCC1=CC=CC=C1.
What is the InChIKey of Methyl 4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]but-2-enoate?
The InChIKey is WYOVFKJNDQOGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2NO6/c1-18(2,3)27-17(24)21(13(10-14(19)20)15(22)25-4)16(23)26-11-12-8-6-5-7-9-12/h5-10,14H,11H2,1-4H3.
What are the key properties of Methyl 4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]but-2-enoate?
Methyl 4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]but-2-enoate has a molecular weight of 385.40 g/mol, XLogP of 3.80, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl 4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]but-2-enoate is sourced from PubChem (CID 68796639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).