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

C22H29F3N2O3 — CID 86708235

IUPACtert-butyl 4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CN(C(=O)C(F)(F)F)[C@@H]2C[C@H]2c2ccccc2)CC1
InChIInChI=1S/C22H29F3N2O3/c1-21(2,3)30-20(29)26-11-9-15(10-12-26)14-27(19(28)22(23,24)25)18-13-17(18)16-7-5-4-6-8-16/h4-8,15,17-18H,9-14H2,1-3H3/t17-,18+/m0/s1
InChIKeyWVYAKRGKYYHIHU-ZWKOTPCHSA-N
MW426.48 g/mol
LogP4.58
Rot. Bonds4

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

tert-butyl 4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate (PubChem CID 86708235) has the molecular formula C22H29F3N2O3 and a molecular weight of 426.48 g/mol. Its IUPAC name is tert-butyl 4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate
PubChem CID86708235
Molecular FormulaC22H29F3N2O3
Molecular Weight426.48 g/mol
Exact Mass426.21
IUPAC Nametert-butyl 4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CN(C(=O)C(F)(F)F)[C@@H]2C[C@H]2c2ccccc2)CC1
InChIInChI=1S/C22H29F3N2O3/c1-21(2,3)30-20(29)26-11-9-15(10-12-26)14-27(19(28)22(23,24)25)18-13-17(18)16-7-5-4-6-8-16/h4-8,15,17-18H,9-14H2,1-3H3/t17-,18+/m0/s1
InChIKeyWVYAKRGKYYHIHU-ZWKOTPCHSA-N
XLogP4.58
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate (CID 86708235) is tert-butyl 4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CN(C(=O)C(F)(F)F)[C@@H]2C[C@H]2c2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate?
The InChIKey is WVYAKRGKYYHIHU-ZWKOTPCHSA-N. The full InChI is InChI=1S/C22H29F3N2O3/c1-21(2,3)30-20(29)26-11-9-15(10-12-26)14-27(19(28)22(23,24)25)18-13-17(18)16-7-5-4-6-8-16/h4-8,15,17-18H,9-14H2,1-3H3/t17-,18+/m0/s1.
What are the key properties of tert-butyl 4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate has a molecular weight of 426.48 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 86708235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).