ethyl (3S,4S)-4-(2-methoxy-4-pyridinyl)-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylate

C16H19F3N2O4 — CID 118282145

IUPACethyl (3S,4S)-4-(2-methoxy-4-pyridinyl)-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CN(C(=O)C(F)(F)F)CC[C@@H]1c1ccnc(OC)c1
InChIInChI=1S/C16H19F3N2O4/c1-3-25-14(22)12-9-21(15(23)16(17,18)19)7-5-11(12)10-4-6-20-13(8-10)24-2/h4,6,8,11-12H,3,5,7,9H2,1-2H3/t11-,12-/m1/s1
InChIKeyOGPBNMBVQCZVKT-VXGBXAGGSA-N
MW360.33 g/mol
LogP2.15
Rot. Bonds4

About ethyl (3S,4S)-4-(2-methoxy-4-pyridinyl)-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylate

ethyl (3S,4S)-4-(2-methoxy-4-pyridinyl)-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylate (PubChem CID 118282145) has the molecular formula C16H19F3N2O4 and a molecular weight of 360.33 g/mol. Its IUPAC name is ethyl (3S,4S)-4-(2-methoxy-4-pyridinyl)-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4S)-4-(2-methoxy-4-pyridinyl)-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylate
PubChem CID118282145
Molecular FormulaC16H19F3N2O4
Molecular Weight360.33 g/mol
Exact Mass360.13
IUPAC Nameethyl (3S,4S)-4-(2-methoxy-4-pyridinyl)-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CN(C(=O)C(F)(F)F)CC[C@@H]1c1ccnc(OC)c1
InChIInChI=1S/C16H19F3N2O4/c1-3-25-14(22)12-9-21(15(23)16(17,18)19)7-5-11(12)10-4-6-20-13(8-10)24-2/h4,6,8,11-12H,3,5,7,9H2,1-2H3/t11-,12-/m1/s1
InChIKeyOGPBNMBVQCZVKT-VXGBXAGGSA-N
XLogP2.15
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.33
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4S)-4-(2-methoxy-4-pyridinyl)-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylate?
The IUPAC name of ethyl (3S,4S)-4-(2-methoxy-4-pyridinyl)-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylate (CID 118282145) is ethyl (3S,4S)-4-(2-methoxy-4-pyridinyl)-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S,4S)-4-(2-methoxy-4-pyridinyl)-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S,4S)-4-(2-methoxy-4-pyridinyl)-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylate is CCOC(=O)[C@@H]1CN(C(=O)C(F)(F)F)CC[C@@H]1c1ccnc(OC)c1.
What is the InChIKey of ethyl (3S,4S)-4-(2-methoxy-4-pyridinyl)-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylate?
The InChIKey is OGPBNMBVQCZVKT-VXGBXAGGSA-N. The full InChI is InChI=1S/C16H19F3N2O4/c1-3-25-14(22)12-9-21(15(23)16(17,18)19)7-5-11(12)10-4-6-20-13(8-10)24-2/h4,6,8,11-12H,3,5,7,9H2,1-2H3/t11-,12-/m1/s1.
What are the key properties of ethyl (3S,4S)-4-(2-methoxy-4-pyridinyl)-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylate?
ethyl (3S,4S)-4-(2-methoxy-4-pyridinyl)-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylate has a molecular weight of 360.33 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4S)-4-(2-methoxy-4-pyridinyl)-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylate is sourced from PubChem (CID 118282145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).