methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,4,5-trifluorophenyl)propanoate

C15H18F3NO4 — CID 11450415

IUPACmethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,4,5-trifluorophenyl)propanoate
SMILESCOC(=O)[C@@H](Cc1cc(F)c(F)cc1F)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H18F3NO4/c1-15(2,3)23-14(21)19-12(13(20)22-4)6-8-5-10(17)11(18)7-9(8)16/h5,7,12H,6H2,1-4H3,(H,19,21)/t12-/m1/s1
InChIKeyGHYSWEVKQJYCJQ-GFCCVEGCSA-N
MW333.31 g/mol
LogP2.71
Rot. Bonds4

About methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,4,5-trifluorophenyl)propanoate

methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,4,5-trifluorophenyl)propanoate (PubChem CID 11450415) has the molecular formula C15H18F3NO4 and a molecular weight of 333.31 g/mol. Its IUPAC name is methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,4,5-trifluorophenyl)propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,4,5-trifluorophenyl)propanoate
PubChem CID11450415
Molecular FormulaC15H18F3NO4
Molecular Weight333.31 g/mol
Exact Mass333.12
IUPAC Namemethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,4,5-trifluorophenyl)propanoate
SMILESCOC(=O)[C@@H](Cc1cc(F)c(F)cc1F)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H18F3NO4/c1-15(2,3)23-14(21)19-12(13(20)22-4)6-8-5-10(17)11(18)7-9(8)16/h5,7,12H,6H2,1-4H3,(H,19,21)/t12-/m1/s1
InChIKeyGHYSWEVKQJYCJQ-GFCCVEGCSA-N
XLogP2.71
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,4,5-trifluorophenyl)propanoate?
The IUPAC name of methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,4,5-trifluorophenyl)propanoate (CID 11450415) is methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,4,5-trifluorophenyl)propanoate.
What is the SMILES notation for methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,4,5-trifluorophenyl)propanoate?
The canonical SMILES for methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,4,5-trifluorophenyl)propanoate is COC(=O)[C@@H](Cc1cc(F)c(F)cc1F)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,4,5-trifluorophenyl)propanoate?
The InChIKey is GHYSWEVKQJYCJQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H18F3NO4/c1-15(2,3)23-14(21)19-12(13(20)22-4)6-8-5-10(17)11(18)7-9(8)16/h5,7,12H,6H2,1-4H3,(H,19,21)/t12-/m1/s1.
What are the key properties of methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,4,5-trifluorophenyl)propanoate?
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,4,5-trifluorophenyl)propanoate has a molecular weight of 333.31 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,4,5-trifluorophenyl)propanoate is sourced from PubChem (CID 11450415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).