propan-2-yl (2S)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C12H21F2NO4 — CID 141230697

IUPACpropan-2-yl (2S)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)OC(=O)[C@H](CC(F)F)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H21F2NO4/c1-7(2)18-10(16)8(6-9(13)14)15-11(17)19-12(3,4)5/h7-9H,6H2,1-5H3,(H,15,17)/t8-/m0/s1
InChIKeyFVESSMXHIZJODI-QMMMGPOBSA-N
MW281.30 g/mol
LogP2.49
Rot. Bonds5

About propan-2-yl (2S)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

propan-2-yl (2S)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 141230697) has the molecular formula C12H21F2NO4 and a molecular weight of 281.30 g/mol. Its IUPAC name is propan-2-yl (2S)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID141230697
Molecular FormulaC12H21F2NO4
Molecular Weight281.30 g/mol
Exact Mass281.14
IUPAC Namepropan-2-yl (2S)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)OC(=O)[C@H](CC(F)F)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H21F2NO4/c1-7(2)18-10(16)8(6-9(13)14)15-11(17)19-12(3,4)5/h7-9H,6H2,1-5H3,(H,15,17)/t8-/m0/s1
InChIKeyFVESSMXHIZJODI-QMMMGPOBSA-N
XLogP2.49
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.30
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl (2S)-8-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoate
CID 59184882
propan-2-yl (2R)-3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 24879994
(2S)-4-methyl-2-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxypentanoic acid
CID 11089264
methyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 129247710
propan-2-yl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoate
CID 57410557
methyl (2S,4S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
CID 58519403
tert-butyl (2S)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 101268797
2-methylpropyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 137320509
methyl 5,5-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 53419541
ditert-butyl (2S,4S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 102004003
trimethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1,1,3-tricarboxylate
CID 10806529
methyl (2S)-3-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 59382883

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of propan-2-yl (2S)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 141230697) is propan-2-yl (2S)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for propan-2-yl (2S)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for propan-2-yl (2S)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC(C)OC(=O)[C@H](CC(F)F)NC(=O)OC(C)(C)C.
What is the InChIKey of propan-2-yl (2S)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is FVESSMXHIZJODI-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H21F2NO4/c1-7(2)18-10(16)8(6-9(13)14)15-11(17)19-12(3,4)5/h7-9H,6H2,1-5H3,(H,15,17)/t8-/m0/s1.
What are the key properties of propan-2-yl (2S)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
propan-2-yl (2S)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 281.30 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-4,4-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 141230697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).