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

C23H31F3N2O3 — CID 86708246

IUPACtert-butyl 4-[2-[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCN(C(=O)C(F)(F)F)[C@@H]2C[C@H]2c2ccccc2)CC1
InChIInChI=1S/C23H31F3N2O3/c1-22(2,3)31-21(30)27-12-9-16(10-13-27)11-14-28(20(29)23(24,25)26)19-15-18(19)17-7-5-4-6-8-17/h4-8,16,18-19H,9-15H2,1-3H3/t18-,19+/m0/s1
InChIKeyBPSVSZXVILHXTF-RBUKOAKNSA-N
MW440.51 g/mol
LogP4.97
Rot. Bonds5

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

tert-butyl 4-[2-[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]ethyl]piperidine-1-carboxylate (PubChem CID 86708246) has the molecular formula C23H31F3N2O3 and a molecular weight of 440.51 g/mol. Its IUPAC name is tert-butyl 4-[2-[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]ethyl]piperidine-1-carboxylate
PubChem CID86708246
Molecular FormulaC23H31F3N2O3
Molecular Weight440.51 g/mol
Exact Mass440.23
IUPAC Nametert-butyl 4-[2-[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCN(C(=O)C(F)(F)F)[C@@H]2C[C@H]2c2ccccc2)CC1
InChIInChI=1S/C23H31F3N2O3/c1-22(2,3)31-21(30)27-12-9-16(10-13-27)11-14-28(20(29)23(24,25)26)19-15-18(19)17-7-5-4-6-8-17/h4-8,16,18-19H,9-15H2,1-3H3/t18-,19+/m0/s1
InChIKeyBPSVSZXVILHXTF-RBUKOAKNSA-N
XLogP4.97
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]ethyl]piperidine-1-carboxylate (CID 86708246) is tert-butyl 4-[2-[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]ethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCN(C(=O)C(F)(F)F)[C@@H]2C[C@H]2c2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-[2-[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]ethyl]piperidine-1-carboxylate?
The InChIKey is BPSVSZXVILHXTF-RBUKOAKNSA-N. The full InChI is InChI=1S/C23H31F3N2O3/c1-22(2,3)31-21(30)27-12-9-16(10-13-27)11-14-28(20(29)23(24,25)26)19-15-18(19)17-7-5-4-6-8-17/h4-8,16,18-19H,9-15H2,1-3H3/t18-,19+/m0/s1.
What are the key properties of tert-butyl 4-[2-[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]ethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]ethyl]piperidine-1-carboxylate has a molecular weight of 440.51 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 86708246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).