tert-butyl (2S)-3-methyl-2-[methyl-[3-(3,3,3-trifluoroprop-1-ynyl)cyclobutanecarbonyl]amino]butanoate

C18H26F3NO3 — CID 170711187

IUPACtert-butyl (2S)-3-methyl-2-[methyl-[3-(3,3,3-trifluoroprop-1-ynyl)cyclobutanecarbonyl]amino]butanoate
SMILESCC(C)[C@@H](C(=O)OC(C)(C)C)N(C)C(=O)C1CC(C#CC(F)(F)F)C1
InChIInChI=1S/C18H26F3NO3/c1-11(2)14(16(24)25-17(3,4)5)22(6)15(23)13-9-12(10-13)7-8-18(19,20)21/h11-14H,9-10H2,1-6H3/t12?,13?,14-/m0/s1
InChIKeyKMXXJZFNSVBWHH-RUXDESIVSA-N
MW361.40 g/mol
LogP3.40
Rot. Bonds4

About tert-butyl (2S)-3-methyl-2-[methyl-[3-(3,3,3-trifluoroprop-1-ynyl)cyclobutanecarbonyl]amino]butanoate

tert-butyl (2S)-3-methyl-2-[methyl-[3-(3,3,3-trifluoroprop-1-ynyl)cyclobutanecarbonyl]amino]butanoate (PubChem CID 170711187) has the molecular formula C18H26F3NO3 and a molecular weight of 361.40 g/mol. Its IUPAC name is tert-butyl (2S)-3-methyl-2-[methyl-[3-(3,3,3-trifluoroprop-1-ynyl)cyclobutanecarbonyl]amino]butanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-methyl-2-[methyl-[3-(3,3,3-trifluoroprop-1-ynyl)cyclobutanecarbonyl]amino]butanoate
PubChem CID170711187
Molecular FormulaC18H26F3NO3
Molecular Weight361.40 g/mol
Exact Mass361.19
IUPAC Nametert-butyl (2S)-3-methyl-2-[methyl-[3-(3,3,3-trifluoroprop-1-ynyl)cyclobutanecarbonyl]amino]butanoate
SMILESCC(C)[C@@H](C(=O)OC(C)(C)C)N(C)C(=O)C1CC(C#CC(F)(F)F)C1
InChIInChI=1S/C18H26F3NO3/c1-11(2)14(16(24)25-17(3,4)5)22(6)15(23)13-9-12(10-13)7-8-18(19,20)21/h11-14H,9-10H2,1-6H3/t12?,13?,14-/m0/s1
InChIKeyKMXXJZFNSVBWHH-RUXDESIVSA-N
XLogP3.40
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-methyl-2-[methyl-[3-(3,3,3-trifluoroprop-1-ynyl)cyclobutanecarbonyl]amino]butanoic acid
CID 170711177
3-Methyl-2-[methyl-[3-(3,3,3-trifluoroprop-1-ynyl)cyclobutanecarbonyl]amino]butanoic acid
CID 174161949
tert-butyl (2S)-2-[(3-ethynylcyclobutanecarbonyl)-methylamino]-3-methylbutanoate
CID 170711184
2-methylpropan-2-yl (2S)-2-[(3-ethynylcyclobutanecarbonyl)-methylamino]-3-methylbutanoate
CID 176858079

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-methyl-2-[methyl-[3-(3,3,3-trifluoroprop-1-ynyl)cyclobutanecarbonyl]amino]butanoate?
The IUPAC name of tert-butyl (2S)-3-methyl-2-[methyl-[3-(3,3,3-trifluoroprop-1-ynyl)cyclobutanecarbonyl]amino]butanoate (CID 170711187) is tert-butyl (2S)-3-methyl-2-[methyl-[3-(3,3,3-trifluoroprop-1-ynyl)cyclobutanecarbonyl]amino]butanoate.
What is the SMILES notation for tert-butyl (2S)-3-methyl-2-[methyl-[3-(3,3,3-trifluoroprop-1-ynyl)cyclobutanecarbonyl]amino]butanoate?
The canonical SMILES for tert-butyl (2S)-3-methyl-2-[methyl-[3-(3,3,3-trifluoroprop-1-ynyl)cyclobutanecarbonyl]amino]butanoate is CC(C)[C@@H](C(=O)OC(C)(C)C)N(C)C(=O)C1CC(C#CC(F)(F)F)C1.
What is the InChIKey of tert-butyl (2S)-3-methyl-2-[methyl-[3-(3,3,3-trifluoroprop-1-ynyl)cyclobutanecarbonyl]amino]butanoate?
The InChIKey is KMXXJZFNSVBWHH-RUXDESIVSA-N. The full InChI is InChI=1S/C18H26F3NO3/c1-11(2)14(16(24)25-17(3,4)5)22(6)15(23)13-9-12(10-13)7-8-18(19,20)21/h11-14H,9-10H2,1-6H3/t12?,13?,14-/m0/s1.
What are the key properties of tert-butyl (2S)-3-methyl-2-[methyl-[3-(3,3,3-trifluoroprop-1-ynyl)cyclobutanecarbonyl]amino]butanoate?
tert-butyl (2S)-3-methyl-2-[methyl-[3-(3,3,3-trifluoroprop-1-ynyl)cyclobutanecarbonyl]amino]butanoate has a molecular weight of 361.40 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-methyl-2-[methyl-[3-(3,3,3-trifluoroprop-1-ynyl)cyclobutanecarbonyl]amino]butanoate is sourced from PubChem (CID 170711187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).