tert-butyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate

C13H22FNO5 — CID 101008019

IUPACtert-butyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)F)C(=O)OC(C)(C)C
InChIInChI=1S/C13H22FNO5/c1-12(2,3)19-10(17)8(7-9(14)16)15-11(18)20-13(4,5)6/h8H,7H2,1-6H3,(H,15,18)/t8-/m0/s1
InChIKeyURZJJGMOVQDLAG-QMMMGPOBSA-N
MW291.32 g/mol
LogP2.11
Rot. Bonds4

About tert-butyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate

tert-butyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate (PubChem CID 101008019) has the molecular formula C13H22FNO5 and a molecular weight of 291.32 g/mol. Its IUPAC name is tert-butyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
PubChem CID101008019
Molecular FormulaC13H22FNO5
Molecular Weight291.32 g/mol
Exact Mass291.15
IUPAC Nametert-butyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)F)C(=O)OC(C)(C)C
InChIInChI=1S/C13H22FNO5/c1-12(2,3)19-10(17)8(7-9(14)16)15-11(18)20-13(4,5)6/h8H,7H2,1-6H3,(H,15,18)/t8-/m0/s1
InChIKeyURZJJGMOVQDLAG-QMMMGPOBSA-N
XLogP2.11
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-O-tert-butyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 75487896
tert-butyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 170558282
tert-butyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate;tert-butyl (2S)-2,4-diamino-4-oxobutanoate
CID 162162419
tert-butyl (2R)-4-[methoxy(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 57382108
tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]propanoate
CID 122636419
tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate
CID 87566513
(3S)-4-[[3-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxymethoxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 175887824
ditert-butyl (2S,4S)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 102004003
tert-butyl (2S)-6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 170738223
tert-butyl N-[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]carbamate
CID 7034344
tert-butyl 4-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 87440029
ditert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 86647571

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The IUPAC name of tert-butyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate (CID 101008019) is tert-butyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate.
What is the SMILES notation for tert-butyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The canonical SMILES for tert-butyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate is CC(C)(C)OC(=O)N[C@@H](CC(=O)F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The InChIKey is URZJJGMOVQDLAG-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H22FNO5/c1-12(2,3)19-10(17)8(7-9(14)16)15-11(18)20-13(4,5)6/h8H,7H2,1-6H3,(H,15,18)/t8-/m0/s1.
What are the key properties of tert-butyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
tert-butyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate has a molecular weight of 291.32 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate is sourced from PubChem (CID 101008019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).