tert-butyl (2S)-4-methyl-2-[phenylmethoxycarbonyl(trifluoromethyl)amino]pentanoate

C19H26F3NO4 — CID 146167457

IUPACtert-butyl (2S)-4-methyl-2-[phenylmethoxycarbonyl(trifluoromethyl)amino]pentanoate
SMILESCC(C)C[C@@H](C(=O)OC(C)(C)C)N(C(=O)OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C19H26F3NO4/c1-13(2)11-15(16(24)27-18(3,4)5)23(19(20,21)22)17(25)26-12-14-9-7-6-8-10-14/h6-10,13,15H,11-12H2,1-5H3/t15-/m0/s1
InChIKeyILPQQNWCIUADOZ-HNNXBMFYSA-N
MW389.41 g/mol
LogP4.90
Rot. Bonds6

About tert-butyl (2S)-4-methyl-2-[phenylmethoxycarbonyl(trifluoromethyl)amino]pentanoate

tert-butyl (2S)-4-methyl-2-[phenylmethoxycarbonyl(trifluoromethyl)amino]pentanoate (PubChem CID 146167457) has the molecular formula C19H26F3NO4 and a molecular weight of 389.41 g/mol. Its IUPAC name is tert-butyl (2S)-4-methyl-2-[phenylmethoxycarbonyl(trifluoromethyl)amino]pentanoate.

Molecular Properties

Compound Nametert-butyl (2S)-4-methyl-2-[phenylmethoxycarbonyl(trifluoromethyl)amino]pentanoate
PubChem CID146167457
Molecular FormulaC19H26F3NO4
Molecular Weight389.41 g/mol
Exact Mass389.18
IUPAC Nametert-butyl (2S)-4-methyl-2-[phenylmethoxycarbonyl(trifluoromethyl)amino]pentanoate
SMILESCC(C)C[C@@H](C(=O)OC(C)(C)C)N(C(=O)OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C19H26F3NO4/c1-13(2)11-15(16(24)27-18(3,4)5)23(19(20,21)22)17(25)26-12-14-9-7-6-8-10-14/h6-10,13,15H,11-12H2,1-5H3/t15-/m0/s1
InChIKeyILPQQNWCIUADOZ-HNNXBMFYSA-N
XLogP4.90
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-methyl-2-[phenylmethoxycarbonyl(trifluoromethyl)amino]pentanoate?
The IUPAC name of tert-butyl (2S)-4-methyl-2-[phenylmethoxycarbonyl(trifluoromethyl)amino]pentanoate (CID 146167457) is tert-butyl (2S)-4-methyl-2-[phenylmethoxycarbonyl(trifluoromethyl)amino]pentanoate.
What is the SMILES notation for tert-butyl (2S)-4-methyl-2-[phenylmethoxycarbonyl(trifluoromethyl)amino]pentanoate?
The canonical SMILES for tert-butyl (2S)-4-methyl-2-[phenylmethoxycarbonyl(trifluoromethyl)amino]pentanoate is CC(C)C[C@@H](C(=O)OC(C)(C)C)N(C(=O)OCc1ccccc1)C(F)(F)F.
What is the InChIKey of tert-butyl (2S)-4-methyl-2-[phenylmethoxycarbonyl(trifluoromethyl)amino]pentanoate?
The InChIKey is ILPQQNWCIUADOZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H26F3NO4/c1-13(2)11-15(16(24)27-18(3,4)5)23(19(20,21)22)17(25)26-12-14-9-7-6-8-10-14/h6-10,13,15H,11-12H2,1-5H3/t15-/m0/s1.
What are the key properties of tert-butyl (2S)-4-methyl-2-[phenylmethoxycarbonyl(trifluoromethyl)amino]pentanoate?
tert-butyl (2S)-4-methyl-2-[phenylmethoxycarbonyl(trifluoromethyl)amino]pentanoate has a molecular weight of 389.41 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-methyl-2-[phenylmethoxycarbonyl(trifluoromethyl)amino]pentanoate is sourced from PubChem (CID 146167457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).