methyl 3-chloro-3,4,4,4-tetrafluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C10H14ClF4NO4 — CID 134863080

IUPACmethyl 3-chloro-3,4,4,4-tetrafluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOC(=O)C(NC(=O)OC(C)(C)C)C(F)(Cl)C(F)(F)F
InChIInChI=1S/C10H14ClF4NO4/c1-8(2,3)20-7(18)16-5(6(17)19-4)9(11,12)10(13,14)15/h5H,1-4H3,(H,16,18)
InChIKeyLHLVQAWXEQSWHU-UHFFFAOYSA-N
MW323.67 g/mol
LogP2.52
Rot. Bonds3

About methyl 3-chloro-3,4,4,4-tetrafluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

methyl 3-chloro-3,4,4,4-tetrafluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 134863080) has the molecular formula C10H14ClF4NO4 and a molecular weight of 323.67 g/mol. Its IUPAC name is methyl 3-chloro-3,4,4,4-tetrafluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Namemethyl 3-chloro-3,4,4,4-tetrafluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID134863080
Molecular FormulaC10H14ClF4NO4
Molecular Weight323.67 g/mol
Exact Mass323.05
IUPAC Namemethyl 3-chloro-3,4,4,4-tetrafluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOC(=O)C(NC(=O)OC(C)(C)C)C(F)(Cl)C(F)(F)F
InChIInChI=1S/C10H14ClF4NO4/c1-8(2,3)20-7(18)16-5(6(17)19-4)9(11,12)10(13,14)15/h5H,1-4H3,(H,16,18)
InChIKeyLHLVQAWXEQSWHU-UHFFFAOYSA-N
XLogP2.52
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.67
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-chloro-3,4,4,4-tetrafluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate with MolForge

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Related Compounds

methyl 3,3-difluoro-6,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoheptanoate
CID 100952655
methyl (2R,3S)-3-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 130655477
dimethyl (2S,3R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 10474650
methyl (2R,3R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 124652362
methyl 2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 76779344
methyl (2S,3R)-4,4,4-trifluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 134857565
methyl 4,4,4-trifluoro-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 131841417
tert-butyl N-[(2R)-1-fluoro-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 86760074
tert-butyl N-[(2R)-3-fluoro-3-methyl-1-(methylamino)-1-oxobutan-2-yl]carbamate
CID 21309305
tert-butyl N-(3-amino-4,4,4-trifluorobutan-2-yl)carbamate
CID 130681792
methyl (2R)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 87786553
methyl (Z,2R,5S)-2-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethyl)hex-3-enoate
CID 5461791

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-3,4,4,4-tetrafluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of methyl 3-chloro-3,4,4,4-tetrafluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 134863080) is methyl 3-chloro-3,4,4,4-tetrafluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for methyl 3-chloro-3,4,4,4-tetrafluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for methyl 3-chloro-3,4,4,4-tetrafluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is COC(=O)C(NC(=O)OC(C)(C)C)C(F)(Cl)C(F)(F)F.
What is the InChIKey of methyl 3-chloro-3,4,4,4-tetrafluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is LHLVQAWXEQSWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClF4NO4/c1-8(2,3)20-7(18)16-5(6(17)19-4)9(11,12)10(13,14)15/h5H,1-4H3,(H,16,18).
What are the key properties of methyl 3-chloro-3,4,4,4-tetrafluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
methyl 3-chloro-3,4,4,4-tetrafluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 323.67 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-3,4,4,4-tetrafluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 134863080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).