1-O-tert-butyl 4-O-methyl 4-[[(2-phenylcyclopropyl)-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1,4-dicarboxylate

C24H31F3N2O5 — CID 88963777

IUPAC1-O-tert-butyl 4-O-methyl 4-[[(2-phenylcyclopropyl)-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1,4-dicarboxylate
SMILESCOC(=O)C1(CN(C(=O)C(F)(F)F)C2CC2c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C24H31F3N2O5/c1-22(2,3)34-21(32)28-12-10-23(11-13-28,20(31)33-4)15-29(19(30)24(25,26)27)18-14-17(18)16-8-6-5-7-9-16/h5-9,17-18H,10-15H2,1-4H3
InChIKeyIKUWRFYMZWNJCI-UHFFFAOYSA-N
MW484.52 g/mol
LogP4.12
Rot. Bonds5

About 1-O-tert-butyl 4-O-methyl 4-[[(2-phenylcyclopropyl)-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1,4-dicarboxylate

1-O-tert-butyl 4-O-methyl 4-[[(2-phenylcyclopropyl)-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1,4-dicarboxylate (PubChem CID 88963777) has the molecular formula C24H31F3N2O5 and a molecular weight of 484.52 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-methyl 4-[[(2-phenylcyclopropyl)-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-methyl 4-[[(2-phenylcyclopropyl)-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1,4-dicarboxylate
PubChem CID88963777
Molecular FormulaC24H31F3N2O5
Molecular Weight484.52 g/mol
Exact Mass484.22
IUPAC Name1-O-tert-butyl 4-O-methyl 4-[[(2-phenylcyclopropyl)-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1,4-dicarboxylate
SMILESCOC(=O)C1(CN(C(=O)C(F)(F)F)C2CC2c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C24H31F3N2O5/c1-22(2,3)34-21(32)28-12-10-23(11-13-28,20(31)33-4)15-29(19(30)24(25,26)27)18-14-17(18)16-8-6-5-7-9-16/h5-9,17-18H,10-15H2,1-4H3
InChIKeyIKUWRFYMZWNJCI-UHFFFAOYSA-N
XLogP4.12
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.52
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-methyl 4-[[(2-phenylcyclopropyl)-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-methyl 4-[[(2-phenylcyclopropyl)-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1,4-dicarboxylate (CID 88963777) is 1-O-tert-butyl 4-O-methyl 4-[[(2-phenylcyclopropyl)-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-methyl 4-[[(2-phenylcyclopropyl)-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-methyl 4-[[(2-phenylcyclopropyl)-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1,4-dicarboxylate is COC(=O)C1(CN(C(=O)C(F)(F)F)C2CC2c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 1-O-tert-butyl 4-O-methyl 4-[[(2-phenylcyclopropyl)-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1,4-dicarboxylate?
The InChIKey is IKUWRFYMZWNJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F3N2O5/c1-22(2,3)34-21(32)28-12-10-23(11-13-28,20(31)33-4)15-29(19(30)24(25,26)27)18-14-17(18)16-8-6-5-7-9-16/h5-9,17-18H,10-15H2,1-4H3.
What are the key properties of 1-O-tert-butyl 4-O-methyl 4-[[(2-phenylcyclopropyl)-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1,4-dicarboxylate?
1-O-tert-butyl 4-O-methyl 4-[[(2-phenylcyclopropyl)-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1,4-dicarboxylate has a molecular weight of 484.52 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-methyl 4-[[(2-phenylcyclopropyl)-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1,4-dicarboxylate is sourced from PubChem (CID 88963777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).