ditert-butyl (2S)-2-[[(2S)-1,1,1-trifluoro-3-nitropropan-2-yl]amino]butanedioate

C15H25F3N2O6 — CID 135021227

IUPACditert-butyl (2S)-2-[[(2S)-1,1,1-trifluoro-3-nitropropan-2-yl]amino]butanedioate
SMILESCC(C)(C)OC(=O)C[C@H](N[C@@H](C[N+](=O)[O-])C(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C15H25F3N2O6/c1-13(2,3)25-11(21)7-9(12(22)26-14(4,5)6)19-10(8-20(23)24)15(16,17)18/h9-10,19H,7-8H2,1-6H3/t9-,10-/m0/s1
InChIKeyFXEOCENDQMMRTJ-UWVGGRQHSA-N
MW386.37 g/mol
LogP2.23
Rot. Bonds7

About ditert-butyl (2S)-2-[[(2S)-1,1,1-trifluoro-3-nitropropan-2-yl]amino]butanedioate

ditert-butyl (2S)-2-[[(2S)-1,1,1-trifluoro-3-nitropropan-2-yl]amino]butanedioate (PubChem CID 135021227) has the molecular formula C15H25F3N2O6 and a molecular weight of 386.37 g/mol. Its IUPAC name is ditert-butyl (2S)-2-[[(2S)-1,1,1-trifluoro-3-nitropropan-2-yl]amino]butanedioate.

Molecular Properties

Compound Nameditert-butyl (2S)-2-[[(2S)-1,1,1-trifluoro-3-nitropropan-2-yl]amino]butanedioate
PubChem CID135021227
Molecular FormulaC15H25F3N2O6
Molecular Weight386.37 g/mol
Exact Mass386.17
IUPAC Nameditert-butyl (2S)-2-[[(2S)-1,1,1-trifluoro-3-nitropropan-2-yl]amino]butanedioate
SMILESCC(C)(C)OC(=O)C[C@H](N[C@@H](C[N+](=O)[O-])C(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C15H25F3N2O6/c1-13(2,3)25-11(21)7-9(12(22)26-14(4,5)6)19-10(8-20(23)24)15(16,17)18/h9-10,19H,7-8H2,1-6H3/t9-,10-/m0/s1
InChIKeyFXEOCENDQMMRTJ-UWVGGRQHSA-N
XLogP2.23
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.37
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 ditert-butyl (2S)-2-[[(2S)-1,1,1-trifluoro-3-nitropropan-2-yl]amino]butanedioate?
The IUPAC name of ditert-butyl (2S)-2-[[(2S)-1,1,1-trifluoro-3-nitropropan-2-yl]amino]butanedioate (CID 135021227) is ditert-butyl (2S)-2-[[(2S)-1,1,1-trifluoro-3-nitropropan-2-yl]amino]butanedioate.
What is the SMILES notation for ditert-butyl (2S)-2-[[(2S)-1,1,1-trifluoro-3-nitropropan-2-yl]amino]butanedioate?
The canonical SMILES for ditert-butyl (2S)-2-[[(2S)-1,1,1-trifluoro-3-nitropropan-2-yl]amino]butanedioate is CC(C)(C)OC(=O)C[C@H](N[C@@H](C[N+](=O)[O-])C(F)(F)F)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (2S)-2-[[(2S)-1,1,1-trifluoro-3-nitropropan-2-yl]amino]butanedioate?
The InChIKey is FXEOCENDQMMRTJ-UWVGGRQHSA-N. The full InChI is InChI=1S/C15H25F3N2O6/c1-13(2,3)25-11(21)7-9(12(22)26-14(4,5)6)19-10(8-20(23)24)15(16,17)18/h9-10,19H,7-8H2,1-6H3/t9-,10-/m0/s1.
What are the key properties of ditert-butyl (2S)-2-[[(2S)-1,1,1-trifluoro-3-nitropropan-2-yl]amino]butanedioate?
ditert-butyl (2S)-2-[[(2S)-1,1,1-trifluoro-3-nitropropan-2-yl]amino]butanedioate has a molecular weight of 386.37 g/mol, XLogP of 2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S)-2-[[(2S)-1,1,1-trifluoro-3-nitropropan-2-yl]amino]butanedioate is sourced from PubChem (CID 135021227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).