ethyl 4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C11H19F2NO4 — CID 59184562

IUPACethyl 4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCCOC(=O)CC(NC(=O)OC(C)(C)C)C(F)F
InChIInChI=1S/C11H19F2NO4/c1-5-17-8(15)6-7(9(12)13)14-10(16)18-11(2,3)4/h7,9H,5-6H2,1-4H3,(H,14,16)
InChIKeyOJCRXMLTVFNKHE-UHFFFAOYSA-N
MW267.27 g/mol
LogP2.10
Rot. Bonds5

About ethyl 4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

ethyl 4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 59184562) has the molecular formula C11H19F2NO4 and a molecular weight of 267.27 g/mol. Its IUPAC name is ethyl 4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Nameethyl 4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID59184562
Molecular FormulaC11H19F2NO4
Molecular Weight267.27 g/mol
Exact Mass267.13
IUPAC Nameethyl 4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCCOC(=O)CC(NC(=O)OC(C)(C)C)C(F)F
InChIInChI=1S/C11H19F2NO4/c1-5-17-8(15)6-7(9(12)13)14-10(16)18-11(2,3)4/h7,9H,5-6H2,1-4H3,(H,14,16)
InChIKeyOJCRXMLTVFNKHE-UHFFFAOYSA-N
XLogP2.10
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.27
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate with MolForge

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Related Compounds

ethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 95898092
tert-butyl (3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 11594439
ethyl (4S)-3-(aminomethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 130293337
(3S,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 125180154
ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylphenyl)pentanoate
CID 123344060
ethyl (3S,4S)-5-(3,5-difluorophenyl)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 58672650
ethyl 2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 14236082
ethyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate
CID 15674439
1-O-ethyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 171364156
ethyl 2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 22662602
ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]acetate
CID 14236081
ethyl 4,4-difluoro-3-formamidobutanoate
CID 174664556

Frequently Asked Questions

What is the IUPAC name of ethyl 4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of ethyl 4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 59184562) is ethyl 4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for ethyl 4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for ethyl 4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CCOC(=O)CC(NC(=O)OC(C)(C)C)C(F)F.
What is the InChIKey of ethyl 4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is OJCRXMLTVFNKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F2NO4/c1-5-17-8(15)6-7(9(12)13)14-10(16)18-11(2,3)4/h7,9H,5-6H2,1-4H3,(H,14,16).
What are the key properties of ethyl 4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
ethyl 4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 267.27 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4-difluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 59184562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).