methyl (2S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate

C11H17F2NO4 — CID 86710444

IUPACmethyl (2S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
SMILESCOC(=O)[C@H](CC=C(F)F)NC(=O)OC(C)(C)C
InChIInChI=1S/C11H17F2NO4/c1-11(2,3)18-10(16)14-7(9(15)17-4)5-6-8(12)13/h6-7H,5H2,1-4H3,(H,14,16)/t7-/m0/s1
InChIKeyNEPMDUPGDUZNBG-ZETCQYMHSA-N
MW265.26 g/mol
LogP2.22
Rot. Bonds4

About methyl (2S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate

methyl (2S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate (PubChem CID 86710444) has the molecular formula C11H17F2NO4 and a molecular weight of 265.26 g/mol. Its IUPAC name is methyl (2S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate.

Molecular Properties

Compound Namemethyl (2S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
PubChem CID86710444
Molecular FormulaC11H17F2NO4
Molecular Weight265.26 g/mol
Exact Mass265.11
IUPAC Namemethyl (2S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
SMILESCOC(=O)[C@H](CC=C(F)F)NC(=O)OC(C)(C)C
InChIInChI=1S/C11H17F2NO4/c1-11(2,3)18-10(16)14-7(9(15)17-4)5-6-8(12)13/h6-7H,5H2,1-4H3,(H,14,16)/t7-/m0/s1
InChIKeyNEPMDUPGDUZNBG-ZETCQYMHSA-N
XLogP2.22
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid
CID 90035082
dimethyl (E)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]oct-4-enedioate
CID 10717511
[(E,4S)-5-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopent-1-enyl]boronic acid
CID 11311830
methyl (E,2S)-6,6,6-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylhex-4-enoate
CID 71501685
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylpropanoate
CID 10977409
methyl 5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 53419541
methyl (2S)-5-cyclopenta-2,4-dien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 141494210
methyl (2R)-3-[[(2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]ditellanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10556298
trimethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1,1,3-tricarboxylate
CID 10806529
methyl (2S)-3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 86775505
methyl 5-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 53419542
methyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 129247710

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate?
The IUPAC name of methyl (2S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate (CID 86710444) is methyl (2S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate.
What is the SMILES notation for methyl (2S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate?
The canonical SMILES for methyl (2S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate is COC(=O)[C@H](CC=C(F)F)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate?
The InChIKey is NEPMDUPGDUZNBG-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H17F2NO4/c1-11(2,3)18-10(16)14-7(9(15)17-4)5-6-8(12)13/h6-7H,5H2,1-4H3,(H,14,16)/t7-/m0/s1.
What are the key properties of methyl (2S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate?
methyl (2S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate has a molecular weight of 265.26 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate is sourced from PubChem (CID 86710444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).