ethyl (3S)-2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoate

C14H23F2NO4 — CID 71742325

IUPACethyl (3S)-2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoate
SMILESC=CCC[C@H](NC(=O)OC(C)(C)C)C(F)(F)C(=O)OCC
InChIInChI=1S/C14H23F2NO4/c1-6-8-9-10(14(15,16)11(18)20-7-2)17-12(19)21-13(3,4)5/h6,10H,1,7-9H2,2-5H3,(H,17,19)/t10-/m0/s1
InChIKeyJLDVDFXBEXOTRI-JTQLQIEISA-N
MW307.34 g/mol
LogP3.04
Rot. Bonds7

About ethyl (3S)-2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoate

ethyl (3S)-2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoate (PubChem CID 71742325) has the molecular formula C14H23F2NO4 and a molecular weight of 307.34 g/mol. Its IUPAC name is ethyl (3S)-2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoate.

Molecular Properties

Compound Nameethyl (3S)-2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoate
PubChem CID71742325
Molecular FormulaC14H23F2NO4
Molecular Weight307.34 g/mol
Exact Mass307.16
IUPAC Nameethyl (3S)-2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoate
SMILESC=CCC[C@H](NC(=O)OC(C)(C)C)C(F)(F)C(=O)OCC
InChIInChI=1S/C14H23F2NO4/c1-6-8-9-10(14(15,16)11(18)20-7-2)17-12(19)21-13(3,4)5/h6,10H,1,7-9H2,2-5H3,(H,17,19)/t10-/m0/s1
InChIKeyJLDVDFXBEXOTRI-JTQLQIEISA-N
XLogP3.04
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3S)-2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]decanoate
CID 134945268
ethyl (4S)-2,2-difluoro-3-hydroxy-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 146569254
ethyl (3R,5R)-3-ethyl-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoate
CID 144620217
ethyl (2R)-3-but-3-enylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 102416479
tert-butyl N-[2-[(2,2,2-trifluoroacetyl)amino]hept-6-en-3-yl]carbamate
CID 162537263
ethyl 3-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoate
CID 123149564
tert-butyl N-[(3R)-1-(dimethylamino)-1-oxohept-6-en-3-yl]carbamate
CID 95898119
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoate
CID 100999449
diethyl 2-hept-6-enyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate
CID 102484738
tert-butyl N-[(3S)-4-hydroxy-4-prop-2-enylhept-6-en-3-yl]carbamate
CID 155776271
ethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 95898092
ethyl (4S)-2,2-difluoro-5-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 102462911

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoate?
The IUPAC name of ethyl (3S)-2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoate (CID 71742325) is ethyl (3S)-2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoate.
What is the SMILES notation for ethyl (3S)-2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoate?
The canonical SMILES for ethyl (3S)-2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoate is C=CCC[C@H](NC(=O)OC(C)(C)C)C(F)(F)C(=O)OCC.
What is the InChIKey of ethyl (3S)-2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoate?
The InChIKey is JLDVDFXBEXOTRI-JTQLQIEISA-N. The full InChI is InChI=1S/C14H23F2NO4/c1-6-8-9-10(14(15,16)11(18)20-7-2)17-12(19)21-13(3,4)5/h6,10H,1,7-9H2,2-5H3,(H,17,19)/t10-/m0/s1.
What are the key properties of ethyl (3S)-2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoate?
ethyl (3S)-2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoate has a molecular weight of 307.34 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-2,2-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoate is sourced from PubChem (CID 71742325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).