methyl (2S)-2-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-cyclobutylacetate

C17H19ClF3NO3 — CID 150360248

IUPACmethyl (2S)-2-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-cyclobutylacetate
SMILESCOC(=O)[C@H](C1CCC1)N(Cc1ccc(C(F)(F)F)cc1)C(=O)CCl
InChIInChI=1S/C17H19ClF3NO3/c1-25-16(24)15(12-3-2-4-12)22(14(23)9-18)10-11-5-7-13(8-6-11)17(19,20)21/h5-8,12,15H,2-4,9-10H2,1H3/t15-/m0/s1
InChIKeyGVOIGUFWMJFNTM-HNNXBMFYSA-N
MW377.79 g/mol
LogP3.61
Rot. Bonds6

About methyl (2S)-2-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-cyclobutylacetate

methyl (2S)-2-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-cyclobutylacetate (PubChem CID 150360248) has the molecular formula C17H19ClF3NO3 and a molecular weight of 377.79 g/mol. Its IUPAC name is methyl (2S)-2-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-cyclobutylacetate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-cyclobutylacetate
PubChem CID150360248
Molecular FormulaC17H19ClF3NO3
Molecular Weight377.79 g/mol
Exact Mass377.10
IUPAC Namemethyl (2S)-2-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-cyclobutylacetate
SMILESCOC(=O)[C@H](C1CCC1)N(Cc1ccc(C(F)(F)F)cc1)C(=O)CCl
InChIInChI=1S/C17H19ClF3NO3/c1-25-16(24)15(12-3-2-4-12)22(14(23)9-18)10-11-5-7-13(8-6-11)17(19,20)21/h5-8,12,15H,2-4,9-10H2,1H3/t15-/m0/s1
InChIKeyGVOIGUFWMJFNTM-HNNXBMFYSA-N
XLogP3.61
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.79
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-cyclobutylacetate?
The IUPAC name of methyl (2S)-2-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-cyclobutylacetate (CID 150360248) is methyl (2S)-2-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-cyclobutylacetate.
What is the SMILES notation for methyl (2S)-2-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-cyclobutylacetate?
The canonical SMILES for methyl (2S)-2-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-cyclobutylacetate is COC(=O)[C@H](C1CCC1)N(Cc1ccc(C(F)(F)F)cc1)C(=O)CCl.
What is the InChIKey of methyl (2S)-2-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-cyclobutylacetate?
The InChIKey is GVOIGUFWMJFNTM-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H19ClF3NO3/c1-25-16(24)15(12-3-2-4-12)22(14(23)9-18)10-11-5-7-13(8-6-11)17(19,20)21/h5-8,12,15H,2-4,9-10H2,1H3/t15-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-cyclobutylacetate?
methyl (2S)-2-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-cyclobutylacetate has a molecular weight of 377.79 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-cyclobutylacetate is sourced from PubChem (CID 150360248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).