[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C16H27F3N2O4 — CID 156835576

IUPAC[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)OCC1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C16H27F3N2O4/c1-11(20-14(23)25-15(2,3)4)13(22)24-9-12-5-7-21(8-6-12)10-16(17,18)19/h11-12H,5-10H2,1-4H3,(H,20,23)/t11-/m0/s1
InChIKeyQFQXZAOSCWEENA-NSHDSACASA-N
MW368.40 g/mol
LogP2.72
Rot. Bonds5

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

[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 156835576) has the molecular formula C16H27F3N2O4 and a molecular weight of 368.40 g/mol. Its IUPAC name is [1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID156835576
Molecular FormulaC16H27F3N2O4
Molecular Weight368.40 g/mol
Exact Mass368.19
IUPAC Name[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)OCC1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C16H27F3N2O4/c1-11(20-14(23)25-15(2,3)4)13(22)24-9-12-5-7-21(8-6-12)10-16(17,18)19/h11-12H,5-10H2,1-4H3,(H,20,23)/t11-/m0/s1
InChIKeyQFQXZAOSCWEENA-NSHDSACASA-N
XLogP2.72
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of [1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 156835576) is [1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for [1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for [1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is C[C@H](NC(=O)OC(C)(C)C)C(=O)OCC1CCN(CC(F)(F)F)CC1.
What is the InChIKey of [1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is QFQXZAOSCWEENA-NSHDSACASA-N. The full InChI is InChI=1S/C16H27F3N2O4/c1-11(20-14(23)25-15(2,3)4)13(22)24-9-12-5-7-21(8-6-12)10-16(17,18)19/h11-12H,5-10H2,1-4H3,(H,20,23)/t11-/m0/s1.
What are the key properties of [1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 368.40 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 156835576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).