tert-butyl N-[(5S,6R)-1-ethyl-6-methyl-2-oxo-5-(2,3,5-trifluorophenyl)piperidin-3-yl]carbamate

C19H25F3N2O3 — CID 118028742

IUPACtert-butyl N-[(5S,6R)-1-ethyl-6-methyl-2-oxo-5-(2,3,5-trifluorophenyl)piperidin-3-yl]carbamate
SMILESCCN1C(=O)C(NC(=O)OC(C)(C)C)C[C@@H](c2cc(F)cc(F)c2F)[C@H]1C
InChIInChI=1S/C19H25F3N2O3/c1-6-24-10(2)12(13-7-11(20)8-14(21)16(13)22)9-15(17(24)25)23-18(26)27-19(3,4)5/h7-8,10,12,15H,6,9H2,1-5H3,(H,23,26)/t10-,12-,15?/m1/s1
InChIKeyJPCQLYPOWQOVJN-VCQMFTIRSA-N
MW386.41 g/mol
LogP3.72
Rot. Bonds3

About tert-butyl N-[(5S,6R)-1-ethyl-6-methyl-2-oxo-5-(2,3,5-trifluorophenyl)piperidin-3-yl]carbamate

tert-butyl N-[(5S,6R)-1-ethyl-6-methyl-2-oxo-5-(2,3,5-trifluorophenyl)piperidin-3-yl]carbamate (PubChem CID 118028742) has the molecular formula C19H25F3N2O3 and a molecular weight of 386.41 g/mol. Its IUPAC name is tert-butyl N-[(5S,6R)-1-ethyl-6-methyl-2-oxo-5-(2,3,5-trifluorophenyl)piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5S,6R)-1-ethyl-6-methyl-2-oxo-5-(2,3,5-trifluorophenyl)piperidin-3-yl]carbamate
PubChem CID118028742
Molecular FormulaC19H25F3N2O3
Molecular Weight386.41 g/mol
Exact Mass386.18
IUPAC Nametert-butyl N-[(5S,6R)-1-ethyl-6-methyl-2-oxo-5-(2,3,5-trifluorophenyl)piperidin-3-yl]carbamate
SMILESCCN1C(=O)C(NC(=O)OC(C)(C)C)C[C@@H](c2cc(F)cc(F)c2F)[C@H]1C
InChIInChI=1S/C19H25F3N2O3/c1-6-24-10(2)12(13-7-11(20)8-14(21)16(13)22)9-15(17(24)25)23-18(26)27-19(3,4)5/h7-8,10,12,15H,6,9H2,1-5H3,(H,23,26)/t10-,12-,15?/m1/s1
InChIKeyJPCQLYPOWQOVJN-VCQMFTIRSA-N
XLogP3.72
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5S,6R)-1-ethyl-6-methyl-2-oxo-5-(2,3,5-trifluorophenyl)piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(5S,6R)-1-ethyl-6-methyl-2-oxo-5-(2,3,5-trifluorophenyl)piperidin-3-yl]carbamate (CID 118028742) is tert-butyl N-[(5S,6R)-1-ethyl-6-methyl-2-oxo-5-(2,3,5-trifluorophenyl)piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(5S,6R)-1-ethyl-6-methyl-2-oxo-5-(2,3,5-trifluorophenyl)piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(5S,6R)-1-ethyl-6-methyl-2-oxo-5-(2,3,5-trifluorophenyl)piperidin-3-yl]carbamate is CCN1C(=O)C(NC(=O)OC(C)(C)C)C[C@@H](c2cc(F)cc(F)c2F)[C@H]1C.
What is the InChIKey of tert-butyl N-[(5S,6R)-1-ethyl-6-methyl-2-oxo-5-(2,3,5-trifluorophenyl)piperidin-3-yl]carbamate?
The InChIKey is JPCQLYPOWQOVJN-VCQMFTIRSA-N. The full InChI is InChI=1S/C19H25F3N2O3/c1-6-24-10(2)12(13-7-11(20)8-14(21)16(13)22)9-15(17(24)25)23-18(26)27-19(3,4)5/h7-8,10,12,15H,6,9H2,1-5H3,(H,23,26)/t10-,12-,15?/m1/s1.
What are the key properties of tert-butyl N-[(5S,6R)-1-ethyl-6-methyl-2-oxo-5-(2,3,5-trifluorophenyl)piperidin-3-yl]carbamate?
tert-butyl N-[(5S,6R)-1-ethyl-6-methyl-2-oxo-5-(2,3,5-trifluorophenyl)piperidin-3-yl]carbamate has a molecular weight of 386.41 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5S,6R)-1-ethyl-6-methyl-2-oxo-5-(2,3,5-trifluorophenyl)piperidin-3-yl]carbamate is sourced from PubChem (CID 118028742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).