tert-butyl 3-[(3S)-1-[6-amino-2-methyl-3-(2,4,6-trifluorophenoxy)phenyl]piperidin-3-yl]propanoate

C25H31F3N2O3 — CID 167550000

IUPACtert-butyl 3-[(3S)-1-[6-amino-2-methyl-3-(2,4,6-trifluorophenoxy)phenyl]piperidin-3-yl]propanoate
SMILESCc1c(Oc2c(F)cc(F)cc2F)ccc(N)c1N1CCC[C@@H](CCC(=O)OC(C)(C)C)C1
InChIInChI=1S/C25H31F3N2O3/c1-15-21(32-24-18(27)12-17(26)13-19(24)28)9-8-20(29)23(15)30-11-5-6-16(14-30)7-10-22(31)33-25(2,3)4/h8-9,12-13,16H,5-7,10-11,14,29H2,1-4H3/t16-/m0/s1
InChIKeyCGWBJSLHGBDIJS-INIZCTEOSA-N
MW464.53 g/mol
LogP6.13
Rot. Bonds6

About tert-butyl 3-[(3S)-1-[6-amino-2-methyl-3-(2,4,6-trifluorophenoxy)phenyl]piperidin-3-yl]propanoate

tert-butyl 3-[(3S)-1-[6-amino-2-methyl-3-(2,4,6-trifluorophenoxy)phenyl]piperidin-3-yl]propanoate (PubChem CID 167550000) has the molecular formula C25H31F3N2O3 and a molecular weight of 464.53 g/mol. Its IUPAC name is tert-butyl 3-[(3S)-1-[6-amino-2-methyl-3-(2,4,6-trifluorophenoxy)phenyl]piperidin-3-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[(3S)-1-[6-amino-2-methyl-3-(2,4,6-trifluorophenoxy)phenyl]piperidin-3-yl]propanoate
PubChem CID167550000
Molecular FormulaC25H31F3N2O3
Molecular Weight464.53 g/mol
Exact Mass464.23
IUPAC Nametert-butyl 3-[(3S)-1-[6-amino-2-methyl-3-(2,4,6-trifluorophenoxy)phenyl]piperidin-3-yl]propanoate
SMILESCc1c(Oc2c(F)cc(F)cc2F)ccc(N)c1N1CCC[C@@H](CCC(=O)OC(C)(C)C)C1
InChIInChI=1S/C25H31F3N2O3/c1-15-21(32-24-18(27)12-17(26)13-19(24)28)9-8-20(29)23(15)30-11-5-6-16(14-30)7-10-22(31)33-25(2,3)4/h8-9,12-13,16H,5-7,10-11,14,29H2,1-4H3/t16-/m0/s1
InChIKeyCGWBJSLHGBDIJS-INIZCTEOSA-N
XLogP6.13
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.53
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3S)-1-[6-amino-2-methyl-3-(2,4,6-trifluorophenoxy)phenyl]piperidin-3-yl]propanoate?
The IUPAC name of tert-butyl 3-[(3S)-1-[6-amino-2-methyl-3-(2,4,6-trifluorophenoxy)phenyl]piperidin-3-yl]propanoate (CID 167550000) is tert-butyl 3-[(3S)-1-[6-amino-2-methyl-3-(2,4,6-trifluorophenoxy)phenyl]piperidin-3-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[(3S)-1-[6-amino-2-methyl-3-(2,4,6-trifluorophenoxy)phenyl]piperidin-3-yl]propanoate?
The canonical SMILES for tert-butyl 3-[(3S)-1-[6-amino-2-methyl-3-(2,4,6-trifluorophenoxy)phenyl]piperidin-3-yl]propanoate is Cc1c(Oc2c(F)cc(F)cc2F)ccc(N)c1N1CCC[C@@H](CCC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[(3S)-1-[6-amino-2-methyl-3-(2,4,6-trifluorophenoxy)phenyl]piperidin-3-yl]propanoate?
The InChIKey is CGWBJSLHGBDIJS-INIZCTEOSA-N. The full InChI is InChI=1S/C25H31F3N2O3/c1-15-21(32-24-18(27)12-17(26)13-19(24)28)9-8-20(29)23(15)30-11-5-6-16(14-30)7-10-22(31)33-25(2,3)4/h8-9,12-13,16H,5-7,10-11,14,29H2,1-4H3/t16-/m0/s1.
What are the key properties of tert-butyl 3-[(3S)-1-[6-amino-2-methyl-3-(2,4,6-trifluorophenoxy)phenyl]piperidin-3-yl]propanoate?
tert-butyl 3-[(3S)-1-[6-amino-2-methyl-3-(2,4,6-trifluorophenoxy)phenyl]piperidin-3-yl]propanoate has a molecular weight of 464.53 g/mol, XLogP of 6.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3S)-1-[6-amino-2-methyl-3-(2,4,6-trifluorophenoxy)phenyl]piperidin-3-yl]propanoate is sourced from PubChem (CID 167550000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).