ethyl (3R,4S)-3-(phenylmethoxycarbonylamino)-1-(2,2,2-trifluoroethyl)piperidine-4-carboxylate

C18H23F3N2O4 — CID 132849485

IUPACethyl (3R,4S)-3-(phenylmethoxycarbonylamino)-1-(2,2,2-trifluoroethyl)piperidine-4-carboxylate
SMILESCCOC(=O)[C@H]1CCN(CC(F)(F)F)C[C@@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C18H23F3N2O4/c1-2-26-16(24)14-8-9-23(12-18(19,20)21)10-15(14)22-17(25)27-11-13-6-4-3-5-7-13/h3-7,14-15H,2,8-12H2,1H3,(H,22,25)/t14-,15-/m0/s1
InChIKeyBWAHEOPNBNCXKZ-GJZGRUSLSA-N
MW388.39 g/mol
LogP2.73
Rot. Bonds6

About ethyl (3R,4S)-3-(phenylmethoxycarbonylamino)-1-(2,2,2-trifluoroethyl)piperidine-4-carboxylate

ethyl (3R,4S)-3-(phenylmethoxycarbonylamino)-1-(2,2,2-trifluoroethyl)piperidine-4-carboxylate (PubChem CID 132849485) has the molecular formula C18H23F3N2O4 and a molecular weight of 388.39 g/mol. Its IUPAC name is ethyl (3R,4S)-3-(phenylmethoxycarbonylamino)-1-(2,2,2-trifluoroethyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4S)-3-(phenylmethoxycarbonylamino)-1-(2,2,2-trifluoroethyl)piperidine-4-carboxylate
PubChem CID132849485
Molecular FormulaC18H23F3N2O4
Molecular Weight388.39 g/mol
Exact Mass388.16
IUPAC Nameethyl (3R,4S)-3-(phenylmethoxycarbonylamino)-1-(2,2,2-trifluoroethyl)piperidine-4-carboxylate
SMILESCCOC(=O)[C@H]1CCN(CC(F)(F)F)C[C@@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C18H23F3N2O4/c1-2-26-16(24)14-8-9-23(12-18(19,20)21)10-15(14)22-17(25)27-11-13-6-4-3-5-7-13/h3-7,14-15H,2,8-12H2,1H3,(H,22,25)/t14-,15-/m0/s1
InChIKeyBWAHEOPNBNCXKZ-GJZGRUSLSA-N
XLogP2.73
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 183798
Z-VAD-fmk
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benzyl N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(3S)-1,1,1-trifluoro-6-morpholin-4-yl-2,6-dioxohexan-3-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4S)-3-(phenylmethoxycarbonylamino)-1-(2,2,2-trifluoroethyl)piperidine-4-carboxylate?
The IUPAC name of ethyl (3R,4S)-3-(phenylmethoxycarbonylamino)-1-(2,2,2-trifluoroethyl)piperidine-4-carboxylate (CID 132849485) is ethyl (3R,4S)-3-(phenylmethoxycarbonylamino)-1-(2,2,2-trifluoroethyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl (3R,4S)-3-(phenylmethoxycarbonylamino)-1-(2,2,2-trifluoroethyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl (3R,4S)-3-(phenylmethoxycarbonylamino)-1-(2,2,2-trifluoroethyl)piperidine-4-carboxylate is CCOC(=O)[C@H]1CCN(CC(F)(F)F)C[C@@H]1NC(=O)OCc1ccccc1.
What is the InChIKey of ethyl (3R,4S)-3-(phenylmethoxycarbonylamino)-1-(2,2,2-trifluoroethyl)piperidine-4-carboxylate?
The InChIKey is BWAHEOPNBNCXKZ-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H23F3N2O4/c1-2-26-16(24)14-8-9-23(12-18(19,20)21)10-15(14)22-17(25)27-11-13-6-4-3-5-7-13/h3-7,14-15H,2,8-12H2,1H3,(H,22,25)/t14-,15-/m0/s1.
What are the key properties of ethyl (3R,4S)-3-(phenylmethoxycarbonylamino)-1-(2,2,2-trifluoroethyl)piperidine-4-carboxylate?
ethyl (3R,4S)-3-(phenylmethoxycarbonylamino)-1-(2,2,2-trifluoroethyl)piperidine-4-carboxylate has a molecular weight of 388.39 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4S)-3-(phenylmethoxycarbonylamino)-1-(2,2,2-trifluoroethyl)piperidine-4-carboxylate is sourced from PubChem (CID 132849485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).