1-O-tert-butyl 4-O-ethyl 4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]piperidine-1,4-dicarboxylate

C22H31F3N2O4 — CID 177018036

IUPAC1-O-tert-butyl 4-O-ethyl 4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]piperidine-1,4-dicarboxylate
SMILESCCOC(=O)C1(CNCc2ccc(C(F)(F)F)cc2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H31F3N2O4/c1-5-30-18(28)21(10-12-27(13-11-21)19(29)31-20(2,3)4)15-26-14-16-6-8-17(9-7-16)22(23,24)25/h6-9,26H,5,10-15H2,1-4H3
InChIKeyAZYOJLPGFLYNGK-UHFFFAOYSA-N
MW444.49 g/mol
LogP4.38
Rot. Bonds6

About 1-O-tert-butyl 4-O-ethyl 4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]piperidine-1,4-dicarboxylate

1-O-tert-butyl 4-O-ethyl 4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]piperidine-1,4-dicarboxylate (PubChem CID 177018036) has the molecular formula C22H31F3N2O4 and a molecular weight of 444.49 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-ethyl 4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-ethyl 4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]piperidine-1,4-dicarboxylate
PubChem CID177018036
Molecular FormulaC22H31F3N2O4
Molecular Weight444.49 g/mol
Exact Mass444.22
IUPAC Name1-O-tert-butyl 4-O-ethyl 4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]piperidine-1,4-dicarboxylate
SMILESCCOC(=O)C1(CNCc2ccc(C(F)(F)F)cc2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H31F3N2O4/c1-5-30-18(28)21(10-12-27(13-11-21)19(29)31-20(2,3)4)15-26-14-16-6-8-17(9-7-16)22(23,24)25/h6-9,26H,5,10-15H2,1-4H3
InChIKeyAZYOJLPGFLYNGK-UHFFFAOYSA-N
XLogP4.38
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-O-tert-butyl 4-O-ethyl 4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]piperidine-1,4-dicarboxylate with MolForge

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Related Compounds

Ethyl 1-(4-Trifluoromethyl-benzyl)-piperidine-4-carboxylate
CID 764675
1-Benzyl-4-({[(tert-butoxy)carbonyl]amino}methyl)piperidine-4-carboxylic acid
CID 137949256
rel-5-(tert-Butyl) 7a-methyl (3aR,7aS)-2-benzyl-3a-fluorohexahydro-1H-pyrrolo[3,4-c]pyridine-5,7a-dicarboxylate
CID 162412395
(3R,4R)-3-[(R)-1-phenyl-ethylamino]-piperidine-1,4-dicarboxylic acid 1-tert-butyl Ester 4-ethyl Ester
CID 53362444
Ethyl 1-[3-(4-ethylphenyl)-3-[(2,2,2-trifluoroacetyl)amino]propanoyl]piperidine-4-carboxylate
CID 3551847
2-(4-Ethyl-6,6-dimethyl-2-oxomorpholin-3-yl)-N-(4-(trifluoromethyl)benzyl)acetamide
CID 53245171
t-Butyl 4-(3,5-bis(trifluoromethyl)benzylcarbamoyl)-4-methylpiperidine-1-carboxylate
CID 59447804
Tert-butyl 4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]piperidine-1-carboxylate
CID 67187868
1-(2,3-Difluoro-4-nonylbenzyl)-4-ethylcarbamoylpiperidine-4-carboxylic acid ethyl ester
CID 68988475
Methyl 1-benzyl-4-[[(2,2,2-trifluoroacetyl)amino]methyl]piperidine-4-carboxylate
CID 88990979
Butyl 4-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-4-methylpiperidine-1-carboxylate
CID 90688330
Ethyl 4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]oxane-4-carboxylate
CID 118177359

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-ethyl 4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]piperidine-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-ethyl 4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]piperidine-1,4-dicarboxylate (CID 177018036) is 1-O-tert-butyl 4-O-ethyl 4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]piperidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-ethyl 4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]piperidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-ethyl 4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]piperidine-1,4-dicarboxylate is CCOC(=O)C1(CNCc2ccc(C(F)(F)F)cc2)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 1-O-tert-butyl 4-O-ethyl 4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]piperidine-1,4-dicarboxylate?
The InChIKey is AZYOJLPGFLYNGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F3N2O4/c1-5-30-18(28)21(10-12-27(13-11-21)19(29)31-20(2,3)4)15-26-14-16-6-8-17(9-7-16)22(23,24)25/h6-9,26H,5,10-15H2,1-4H3.
What are the key properties of 1-O-tert-butyl 4-O-ethyl 4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]piperidine-1,4-dicarboxylate?
1-O-tert-butyl 4-O-ethyl 4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]piperidine-1,4-dicarboxylate has a molecular weight of 444.49 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-ethyl 4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]piperidine-1,4-dicarboxylate is sourced from PubChem (CID 177018036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).