tert-butyl (2S,3S)-3-hydroxy-2-[(2,2,2-trichloroacetyl)amino]butanoate

C10H16Cl3NO4 — CID 121215678

IUPACtert-butyl (2S,3S)-3-hydroxy-2-[(2,2,2-trichloroacetyl)amino]butanoate
SMILESC[C@H](O)[C@H](NC(=O)C(Cl)(Cl)Cl)C(=O)OC(C)(C)C
InChIInChI=1S/C10H16Cl3NO4/c1-5(15)6(7(16)18-9(2,3)4)14-8(17)10(11,12)13/h5-6,15H,1-4H3,(H,14,17)/t5-,6-/m0/s1
InChIKeyFXTVZXPEJCABEA-WDSKDSINSA-N
MW320.60 g/mol
LogP1.56
Rot. Bonds3

About tert-butyl (2S,3S)-3-hydroxy-2-[(2,2,2-trichloroacetyl)amino]butanoate

tert-butyl (2S,3S)-3-hydroxy-2-[(2,2,2-trichloroacetyl)amino]butanoate (PubChem CID 121215678) has the molecular formula C10H16Cl3NO4 and a molecular weight of 320.60 g/mol. Its IUPAC name is tert-butyl (2S,3S)-3-hydroxy-2-[(2,2,2-trichloroacetyl)amino]butanoate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-3-hydroxy-2-[(2,2,2-trichloroacetyl)amino]butanoate
PubChem CID121215678
Molecular FormulaC10H16Cl3NO4
Molecular Weight320.60 g/mol
Exact Mass319.01
IUPAC Nametert-butyl (2S,3S)-3-hydroxy-2-[(2,2,2-trichloroacetyl)amino]butanoate
SMILESC[C@H](O)[C@H](NC(=O)C(Cl)(Cl)Cl)C(=O)OC(C)(C)C
InChIInChI=1S/C10H16Cl3NO4/c1-5(15)6(7(16)18-9(2,3)4)14-8(17)10(11,12)13/h5-6,15H,1-4H3,(H,14,17)/t5-,6-/m0/s1
InChIKeyFXTVZXPEJCABEA-WDSKDSINSA-N
XLogP1.56
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.60
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S,3R)-3-hydroxy-2-(propan-2-ylamino)butanoate
CID 134164851
tert-butyl (2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-methylbutanoate
CID 146161325
tert-butyl (2S,3S)-2,3-dihydroxybutanoate
CID 24741378
3-methyl-2-[(2,2,2-trichloroacetyl)amino]pentanoic acid
CID 21402667
tert-butyl N-[(3S,4R)-1-amino-4-hydroxy-1,2-dioxopentan-3-yl]carbamate
CID 130405478
tert-butyl (2S,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate
CID 54562701
tert-butyl (2S)-2-[[(2R,3R)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxybutanoyl]amino]propanoate
CID 10403530
tert-butyl (2R,3S)-2-amino-3-hydroxybutanoate
CID 6941814
tert-butyl (2S)-3-methyl-2-(methylamino)butanoate;hydrochloride
CID 131886716
tert-butyl (2R)-2-(2,2-dimethylpropanoylamino)propanoate
CID 81004146
tert-butyl (2R)-3-methyl-2-(propan-2-ylcarbamoylamino)butanoate
CID 113331473
tert-butyl 2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoate
CID 12944652

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-3-hydroxy-2-[(2,2,2-trichloroacetyl)amino]butanoate?
The IUPAC name of tert-butyl (2S,3S)-3-hydroxy-2-[(2,2,2-trichloroacetyl)amino]butanoate (CID 121215678) is tert-butyl (2S,3S)-3-hydroxy-2-[(2,2,2-trichloroacetyl)amino]butanoate.
What is the SMILES notation for tert-butyl (2S,3S)-3-hydroxy-2-[(2,2,2-trichloroacetyl)amino]butanoate?
The canonical SMILES for tert-butyl (2S,3S)-3-hydroxy-2-[(2,2,2-trichloroacetyl)amino]butanoate is C[C@H](O)[C@H](NC(=O)C(Cl)(Cl)Cl)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3S)-3-hydroxy-2-[(2,2,2-trichloroacetyl)amino]butanoate?
The InChIKey is FXTVZXPEJCABEA-WDSKDSINSA-N. The full InChI is InChI=1S/C10H16Cl3NO4/c1-5(15)6(7(16)18-9(2,3)4)14-8(17)10(11,12)13/h5-6,15H,1-4H3,(H,14,17)/t5-,6-/m0/s1.
What are the key properties of tert-butyl (2S,3S)-3-hydroxy-2-[(2,2,2-trichloroacetyl)amino]butanoate?
tert-butyl (2S,3S)-3-hydroxy-2-[(2,2,2-trichloroacetyl)amino]butanoate has a molecular weight of 320.60 g/mol, XLogP of 1.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-3-hydroxy-2-[(2,2,2-trichloroacetyl)amino]butanoate is sourced from PubChem (CID 121215678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).