tert-butyl 4-methyl-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate

C23H31F3N2O3 — CID 118290459

IUPACtert-butyl 4-methyl-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate
SMILESCC1(CN(C(=O)C(F)(F)F)[C@@H]2C[C@H]2c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H31F3N2O3/c1-21(2,3)31-20(30)27-12-10-22(4,11-13-27)15-28(19(29)23(24,25)26)18-14-17(18)16-8-6-5-7-9-16/h5-9,17-18H,10-15H2,1-4H3/t17-,18+/m0/s1
InChIKeyXQCIHUGHIVUVOW-ZWKOTPCHSA-N
MW440.51 g/mol
LogP4.97
Rot. Bonds4

About tert-butyl 4-methyl-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate

tert-butyl 4-methyl-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate (PubChem CID 118290459) has the molecular formula C23H31F3N2O3 and a molecular weight of 440.51 g/mol. Its IUPAC name is tert-butyl 4-methyl-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-methyl-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate
PubChem CID118290459
Molecular FormulaC23H31F3N2O3
Molecular Weight440.51 g/mol
Exact Mass440.23
IUPAC Nametert-butyl 4-methyl-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate
SMILESCC1(CN(C(=O)C(F)(F)F)[C@@H]2C[C@H]2c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H31F3N2O3/c1-21(2,3)31-20(30)27-12-10-22(4,11-13-27)15-28(19(29)23(24,25)26)18-14-17(18)16-8-6-5-7-9-16/h5-9,17-18H,10-15H2,1-4H3/t17-,18+/m0/s1
InChIKeyXQCIHUGHIVUVOW-ZWKOTPCHSA-N
XLogP4.97
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.51
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 4-methyl-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

(R)-tert-butyl 4-(1-amino-2-(2,4,5-trifluorophenyl)ethyl)piperidine-1-carboxylate
CID 44592508
Tert-butyl 4-phenylpiperidine-1-carboxylate
CID 10015811
Tert-butyl 4-(aminomethyl)-4-(3-fluorophenyl)piperidine-1-carboxylate
CID 23601101
tert-Butyl 4-(aminomethyl)-4-(4-fluorophenyl)piperidine-1-carboxylate
CID 49760833
Tert-butyl 4-(aminomethyl)-4-(2-fluorophenyl)piperidine-1-carboxylate
CID 59321362
tert-Butyl 4-(aminomethyl)-4-(4-fluorobenzyl)piperidine-1-carboxylate
CID 69121570
US10233152, Example 36
CID 129279870
US11214540, Example 49
CID 142475075
US11214540, Example 71
CID 155138994
Tert-butyl 4-(aminomethyl)-4-phenylpiperidine-1-carboxylate
CID 10565452
tert-Butyl 4-(aminomethyl)-4-[2-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 86276676
tert-Butyl 4-(aminomethyl)-4-[4-(trifluoromethyl)benzyl]piperidine-1-carboxylate
CID 86276747

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methyl-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-methyl-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate (CID 118290459) is tert-butyl 4-methyl-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-methyl-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-methyl-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate is CC1(CN(C(=O)C(F)(F)F)[C@@H]2C[C@H]2c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-methyl-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate?
The InChIKey is XQCIHUGHIVUVOW-ZWKOTPCHSA-N. The full InChI is InChI=1S/C23H31F3N2O3/c1-21(2,3)31-20(30)27-12-10-22(4,11-13-27)15-28(19(29)23(24,25)26)18-14-17(18)16-8-6-5-7-9-16/h5-9,17-18H,10-15H2,1-4H3/t17-,18+/m0/s1.
What are the key properties of tert-butyl 4-methyl-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate?
tert-butyl 4-methyl-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate has a molecular weight of 440.51 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methyl-4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 118290459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).