tert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-(isocyanatomethyl)propanoyl]amino]butanoate

C14H21F3N2O4 — CID 42612159

IUPACtert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-(isocyanatomethyl)propanoyl]amino]butanoate
SMILESCC(C)[C@H](NC(=O)[C@H](CN=C=O)C(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C14H21F3N2O4/c1-8(2)10(12(22)23-13(3,4)5)19-11(21)9(6-18-7-20)14(15,16)17/h8-10H,6H2,1-5H3,(H,19,21)/t9-,10-/m0/s1
InChIKeyWSRVBGCRAUKRFC-UWVGGRQHSA-N
MW338.33 g/mol
LogP1.98
Rot. Bonds6

About tert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-(isocyanatomethyl)propanoyl]amino]butanoate

tert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-(isocyanatomethyl)propanoyl]amino]butanoate (PubChem CID 42612159) has the molecular formula C14H21F3N2O4 and a molecular weight of 338.33 g/mol. Its IUPAC name is tert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-(isocyanatomethyl)propanoyl]amino]butanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-(isocyanatomethyl)propanoyl]amino]butanoate
PubChem CID42612159
Molecular FormulaC14H21F3N2O4
Molecular Weight338.33 g/mol
Exact Mass338.15
IUPAC Nametert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-(isocyanatomethyl)propanoyl]amino]butanoate
SMILESCC(C)[C@H](NC(=O)[C@H](CN=C=O)C(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C14H21F3N2O4/c1-8(2)10(12(22)23-13(3,4)5)19-11(21)9(6-18-7-20)14(15,16)17/h8-10H,6H2,1-5H3,(H,19,21)/t9-,10-/m0/s1
InChIKeyWSRVBGCRAUKRFC-UWVGGRQHSA-N
XLogP1.98
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-(isocyanatomethyl)propanoyl]amino]butanoate?
The IUPAC name of tert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-(isocyanatomethyl)propanoyl]amino]butanoate (CID 42612159) is tert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-(isocyanatomethyl)propanoyl]amino]butanoate.
What is the SMILES notation for tert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-(isocyanatomethyl)propanoyl]amino]butanoate?
The canonical SMILES for tert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-(isocyanatomethyl)propanoyl]amino]butanoate is CC(C)[C@H](NC(=O)[C@H](CN=C=O)C(F)(F)F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-(isocyanatomethyl)propanoyl]amino]butanoate?
The InChIKey is WSRVBGCRAUKRFC-UWVGGRQHSA-N. The full InChI is InChI=1S/C14H21F3N2O4/c1-8(2)10(12(22)23-13(3,4)5)19-11(21)9(6-18-7-20)14(15,16)17/h8-10H,6H2,1-5H3,(H,19,21)/t9-,10-/m0/s1.
What are the key properties of tert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-(isocyanatomethyl)propanoyl]amino]butanoate?
tert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-(isocyanatomethyl)propanoyl]amino]butanoate has a molecular weight of 338.33 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-(isocyanatomethyl)propanoyl]amino]butanoate is sourced from PubChem (CID 42612159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).