methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)piperidin-1-yl]propanoate

C15H25F3N2O4 — CID 58488323

IUPACmethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)piperidin-1-yl]propanoate
SMILESCOC(=O)[C@H](CN1CCC(C(F)(F)F)CC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H25F3N2O4/c1-14(2,3)24-13(22)19-11(12(21)23-4)9-20-7-5-10(6-8-20)15(16,17)18/h10-11H,5-9H2,1-4H3,(H,19,22)/t11-/m0/s1
InChIKeyLQNHNZOHZKNVFH-NSHDSACASA-N
MW354.37 g/mol
LogP2.33
Rot. Bonds4

About methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)piperidin-1-yl]propanoate

methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)piperidin-1-yl]propanoate (PubChem CID 58488323) has the molecular formula C15H25F3N2O4 and a molecular weight of 354.37 g/mol. Its IUPAC name is methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)piperidin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)piperidin-1-yl]propanoate
PubChem CID58488323
Molecular FormulaC15H25F3N2O4
Molecular Weight354.37 g/mol
Exact Mass354.18
IUPAC Namemethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)piperidin-1-yl]propanoate
SMILESCOC(=O)[C@H](CN1CCC(C(F)(F)F)CC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H25F3N2O4/c1-14(2,3)24-13(22)19-11(12(21)23-4)9-20-7-5-10(6-8-20)15(16,17)18/h10-11H,5-9H2,1-4H3,(H,19,22)/t11-/m0/s1
InChIKeyLQNHNZOHZKNVFH-NSHDSACASA-N
XLogP2.33
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)piperidin-1-yl]propanoate?
The IUPAC name of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)piperidin-1-yl]propanoate (CID 58488323) is methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)piperidin-1-yl]propanoate.
What is the SMILES notation for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)piperidin-1-yl]propanoate?
The canonical SMILES for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)piperidin-1-yl]propanoate is COC(=O)[C@H](CN1CCC(C(F)(F)F)CC1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)piperidin-1-yl]propanoate?
The InChIKey is LQNHNZOHZKNVFH-NSHDSACASA-N. The full InChI is InChI=1S/C15H25F3N2O4/c1-14(2,3)24-13(22)19-11(12(21)23-4)9-20-7-5-10(6-8-20)15(16,17)18/h10-11H,5-9H2,1-4H3,(H,19,22)/t11-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)piperidin-1-yl]propanoate?
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)piperidin-1-yl]propanoate has a molecular weight of 354.37 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)piperidin-1-yl]propanoate is sourced from PubChem (CID 58488323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).