tert-butyl (2S)-1-[(2S)-2-[(1R)-1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]pyrrolidine-2-carboxylate

C17H29FN2O5 — CID 23520302

IUPACtert-butyl (2S)-1-[(2S)-2-[(1R)-1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]pyrrolidine-2-carboxylate
SMILESCCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C)[C@@H](F)C(=O)NO
InChIInChI=1S/C17H29FN2O5/c1-5-6-8-11(13(18)14(21)19-24)15(22)20-10-7-9-12(20)16(23)25-17(2,3)4/h11-13,24H,5-10H2,1-4H3,(H,19,21)/t11-,12+,13-/m1/s1
InChIKeyIXDHFRKONLDUMZ-FRRDWIJNSA-N
MW360.43 g/mol
LogP1.97
Rot. Bonds7

About tert-butyl (2S)-1-[(2S)-2-[(1R)-1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]pyrrolidine-2-carboxylate

tert-butyl (2S)-1-[(2S)-2-[(1R)-1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]pyrrolidine-2-carboxylate (PubChem CID 23520302) has the molecular formula C17H29FN2O5 and a molecular weight of 360.43 g/mol. Its IUPAC name is tert-butyl (2S)-1-[(2S)-2-[(1R)-1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-[(2S)-2-[(1R)-1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]pyrrolidine-2-carboxylate
PubChem CID23520302
Molecular FormulaC17H29FN2O5
Molecular Weight360.43 g/mol
Exact Mass360.21
IUPAC Nametert-butyl (2S)-1-[(2S)-2-[(1R)-1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]pyrrolidine-2-carboxylate
SMILESCCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C)[C@@H](F)C(=O)NO
InChIInChI=1S/C17H29FN2O5/c1-5-6-8-11(13(18)14(21)19-24)15(22)20-10-7-9-12(20)16(23)25-17(2,3)4/h11-13,24H,5-10H2,1-4H3,(H,19,21)/t11-,12+,13-/m1/s1
InChIKeyIXDHFRKONLDUMZ-FRRDWIJNSA-N
XLogP1.97
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-[(2S)-2-[(1R)-1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-1-[(2S)-2-[(1R)-1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]pyrrolidine-2-carboxylate (CID 23520302) is tert-butyl (2S)-1-[(2S)-2-[(1R)-1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-[(2S)-2-[(1R)-1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-[(2S)-2-[(1R)-1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]pyrrolidine-2-carboxylate is CCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C)[C@@H](F)C(=O)NO.
What is the InChIKey of tert-butyl (2S)-1-[(2S)-2-[(1R)-1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]pyrrolidine-2-carboxylate?
The InChIKey is IXDHFRKONLDUMZ-FRRDWIJNSA-N. The full InChI is InChI=1S/C17H29FN2O5/c1-5-6-8-11(13(18)14(21)19-24)15(22)20-10-7-9-12(20)16(23)25-17(2,3)4/h11-13,24H,5-10H2,1-4H3,(H,19,21)/t11-,12+,13-/m1/s1.
What are the key properties of tert-butyl (2S)-1-[(2S)-2-[(1R)-1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]pyrrolidine-2-carboxylate?
tert-butyl (2S)-1-[(2S)-2-[(1R)-1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]pyrrolidine-2-carboxylate has a molecular weight of 360.43 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-1-[(2S)-2-[(1R)-1-fluoro-2-(hydroxyamino)-2-oxoethyl]hexanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 23520302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).