benzyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1-[2-(phenylmethoxycarbonylamino)ethyl]piperidin-1-ium-4-carboxylate;2,2,2-trifluoroacetate

C31H39F3N2O8 — CID 166463533

IUPACbenzyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1-[2-(phenylmethoxycarbonylamino)ethyl]piperidin-1-ium-4-carboxylate;2,2,2-trifluoroacetate
SMILESCC(C)(C)OC(=O)C[N+]1(CCNC(=O)OCc2ccccc2)CCC(C(=O)OCc2ccccc2)CC1.O=C([O-])C(F)(F)F
InChIInChI=1S/C29H38N2O6.C2HF3O2/c1-29(2,3)37-26(32)20-31(19-16-30-28(34)36-22-24-12-8-5-9-13-24)17-14-25(15-18-31)27(33)35-21-23-10-6-4-7-11-23;3-2(4,5)1(6)7/h4-13,25H,14-22H2,1-3H3;(H,6,7)
InChIKeyHQHANDDQFFEATN-UHFFFAOYSA-N
MW624.65 g/mol
LogP3.52
Rot. Bonds10

About benzyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1-[2-(phenylmethoxycarbonylamino)ethyl]piperidin-1-ium-4-carboxylate;2,2,2-trifluoroacetate

benzyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1-[2-(phenylmethoxycarbonylamino)ethyl]piperidin-1-ium-4-carboxylate;2,2,2-trifluoroacetate (PubChem CID 166463533) has the molecular formula C31H39F3N2O8 and a molecular weight of 624.65 g/mol. Its IUPAC name is benzyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1-[2-(phenylmethoxycarbonylamino)ethyl]piperidin-1-ium-4-carboxylate;2,2,2-trifluoroacetate.

Molecular Properties

Compound Namebenzyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1-[2-(phenylmethoxycarbonylamino)ethyl]piperidin-1-ium-4-carboxylate;2,2,2-trifluoroacetate
PubChem CID166463533
Molecular FormulaC31H39F3N2O8
Molecular Weight624.65 g/mol
Exact Mass624.27
IUPAC Namebenzyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1-[2-(phenylmethoxycarbonylamino)ethyl]piperidin-1-ium-4-carboxylate;2,2,2-trifluoroacetate
SMILESCC(C)(C)OC(=O)C[N+]1(CCNC(=O)OCc2ccccc2)CCC(C(=O)OCc2ccccc2)CC1.O=C([O-])C(F)(F)F
InChIInChI=1S/C29H38N2O6.C2HF3O2/c1-29(2,3)37-26(32)20-31(19-16-30-28(34)36-22-24-12-8-5-9-13-24)17-14-25(15-18-31)27(33)35-21-23-10-6-4-7-11-23;3-2(4,5)1(6)7/h4-13,25H,14-22H2,1-3H3;(H,6,7)
InChIKeyHQHANDDQFFEATN-UHFFFAOYSA-N
XLogP3.52
TPSA131.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.65
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

benzyl 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate
CID 150065118
4-O-benzyl 1-O-tert-butyl 1-aminopiperidin-1-ium-1,4-dicarboxylate
CID 91054392
2-(phenylmethoxycarbonylamino)ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 156835535
tert-butyl 5-(phenylmethoxycarbonylamino)pentanoate
CID 10638439
tert-butyl 2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]acetate
CID 11325667
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
tert-butyl N-methyl-N-[3-(phenylmethoxycarbonylamino)propoxy]carbamate
CID 46915573
tert-butyl 3-[2-(phenylmethoxycarbonylamino)ethoxy]azetidine-1-carboxylate
CID 163373851
benzyl N-[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]ethyl]carbamate
CID 177028190
benzyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-(2,2,2-trifluoroethyl)amino]propyl]carbamate
CID 156823818
tert-butyl 3-[2-(phenylmethoxycarbonylamino)ethylsulfonyl]propanoate
CID 138606235
tert-butyl (4S)-4-cycloheptyl-3-oxo-4-(phenylmethoxycarbonylamino)butanoate
CID 170598552

Frequently Asked Questions

What is the IUPAC name of benzyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1-[2-(phenylmethoxycarbonylamino)ethyl]piperidin-1-ium-4-carboxylate;2,2,2-trifluoroacetate?
The IUPAC name of benzyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1-[2-(phenylmethoxycarbonylamino)ethyl]piperidin-1-ium-4-carboxylate;2,2,2-trifluoroacetate (CID 166463533) is benzyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1-[2-(phenylmethoxycarbonylamino)ethyl]piperidin-1-ium-4-carboxylate;2,2,2-trifluoroacetate.
What is the SMILES notation for benzyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1-[2-(phenylmethoxycarbonylamino)ethyl]piperidin-1-ium-4-carboxylate;2,2,2-trifluoroacetate?
The canonical SMILES for benzyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1-[2-(phenylmethoxycarbonylamino)ethyl]piperidin-1-ium-4-carboxylate;2,2,2-trifluoroacetate is CC(C)(C)OC(=O)C[N+]1(CCNC(=O)OCc2ccccc2)CCC(C(=O)OCc2ccccc2)CC1.O=C([O-])C(F)(F)F.
What is the InChIKey of benzyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1-[2-(phenylmethoxycarbonylamino)ethyl]piperidin-1-ium-4-carboxylate;2,2,2-trifluoroacetate?
The InChIKey is HQHANDDQFFEATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O6.C2HF3O2/c1-29(2,3)37-26(32)20-31(19-16-30-28(34)36-22-24-12-8-5-9-13-24)17-14-25(15-18-31)27(33)35-21-23-10-6-4-7-11-23;3-2(4,5)1(6)7/h4-13,25H,14-22H2,1-3H3;(H,6,7).
What are the key properties of benzyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1-[2-(phenylmethoxycarbonylamino)ethyl]piperidin-1-ium-4-carboxylate;2,2,2-trifluoroacetate?
benzyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1-[2-(phenylmethoxycarbonylamino)ethyl]piperidin-1-ium-4-carboxylate;2,2,2-trifluoroacetate has a molecular weight of 624.65 g/mol, XLogP of 3.52, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1-[2-(phenylmethoxycarbonylamino)ethyl]piperidin-1-ium-4-carboxylate;2,2,2-trifluoroacetate is sourced from PubChem (CID 166463533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).