tert-butyl-[(3R,5R,6S)-6-methyl-2-oxo-1-(2,2,2-trifluoroethyl)-5-(2,3,5-trifluorophenyl)piperidin-3-yl]carbamic acid

C19H22F6N2O3 — CID 87561329

IUPACtert-butyl-[(3R,5R,6S)-6-methyl-2-oxo-1-(2,2,2-trifluoroethyl)-5-(2,3,5-trifluorophenyl)piperidin-3-yl]carbamic acid
SMILESC[C@H]1[C@@H](c2cc(F)cc(F)c2F)C[C@@H](N(C(=O)O)C(C)(C)C)C(=O)N1CC(F)(F)F
InChIInChI=1S/C19H22F6N2O3/c1-9-11(12-5-10(20)6-13(21)15(12)22)7-14(27(17(29)30)18(2,3)4)16(28)26(9)8-19(23,24)25/h5-6,9,11,14H,7-8H2,1-4H3,(H,29,30)/t9-,11-,14+/m0/s1
InChIKeyXHCOPZBAFYOMSS-NURSFMCSSA-N
MW440.38 g/mol
LogP4.52
Rot. Bonds3

About tert-butyl-[(3R,5R,6S)-6-methyl-2-oxo-1-(2,2,2-trifluoroethyl)-5-(2,3,5-trifluorophenyl)piperidin-3-yl]carbamic acid

tert-butyl-[(3R,5R,6S)-6-methyl-2-oxo-1-(2,2,2-trifluoroethyl)-5-(2,3,5-trifluorophenyl)piperidin-3-yl]carbamic acid (PubChem CID 87561329) has the molecular formula C19H22F6N2O3 and a molecular weight of 440.38 g/mol. Its IUPAC name is tert-butyl-[(3R,5R,6S)-6-methyl-2-oxo-1-(2,2,2-trifluoroethyl)-5-(2,3,5-trifluorophenyl)piperidin-3-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(3R,5R,6S)-6-methyl-2-oxo-1-(2,2,2-trifluoroethyl)-5-(2,3,5-trifluorophenyl)piperidin-3-yl]carbamic acid
PubChem CID87561329
Molecular FormulaC19H22F6N2O3
Molecular Weight440.38 g/mol
Exact Mass440.15
IUPAC Nametert-butyl-[(3R,5R,6S)-6-methyl-2-oxo-1-(2,2,2-trifluoroethyl)-5-(2,3,5-trifluorophenyl)piperidin-3-yl]carbamic acid
SMILESC[C@H]1[C@@H](c2cc(F)cc(F)c2F)C[C@@H](N(C(=O)O)C(C)(C)C)C(=O)N1CC(F)(F)F
InChIInChI=1S/C19H22F6N2O3/c1-9-11(12-5-10(20)6-13(21)15(12)22)7-14(27(17(29)30)18(2,3)4)16(28)26(9)8-19(23,24)25/h5-6,9,11,14H,7-8H2,1-4H3,(H,29,30)/t9-,11-,14+/m0/s1
InChIKeyXHCOPZBAFYOMSS-NURSFMCSSA-N
XLogP4.52
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.38
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-[(2S,3S)-2-Amino-3-(4-fluorophenyl)-1-oxobutanyl]-3-fluoropyrrolidine trifluoroacetic acid salt
CID 49797053
(2S,3S)-2-amino-3-(3,5-difluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetic acid
CID 49797046
(2S,3S)-2-amino-3-(3,4-difluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetic acid
CID 49797049
(2S,3S)-2-amino-3-(3-fluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetic acid
CID 49797050
(2S,3S)-2-amino-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-phenylbutan-1-one;2,2,2-trifluoroacetic acid
CID 49797058
(2S,3S)-2-amino-3-(2-fluorophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetic acid
CID 49797059
(2S,3S)-2-amino-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-fluoro-2-(trifluoromethyl)phenyl]butan-1-one;2,2,2-trifluoroacetic acid
CID 49797048
1-(2-fluorophenyl)-N,N-dimethyl-2-oxo-2-[4-(2,2,2-trifluoroethyl)-1-piperazinyl]ethanamine
CID 72879699
1-[4-Fluoro-2-(piperidine-1-carbonyl)pyrrolidin-1-YL]-2-(4-fluorophenyl)ethan-1-one
CID 110875935
2-(2-fluorophenyl)-1-[(2S,4S)-4-fluoro-2-(piperidine-1-carbonyl)pyrrolidin-1-yl]ethanone
CID 110876146
(3S,5S,6R)-3-amino-6-methyl-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-2-one hydrochloride
CID 68749751
(3S,5S,6R)-3-Amino-6-methyl-5-phenyl-1-(2,2,2-trifluoroethyl)piperidin-2-one
CID 68749752

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(3R,5R,6S)-6-methyl-2-oxo-1-(2,2,2-trifluoroethyl)-5-(2,3,5-trifluorophenyl)piperidin-3-yl]carbamic acid?
The IUPAC name of tert-butyl-[(3R,5R,6S)-6-methyl-2-oxo-1-(2,2,2-trifluoroethyl)-5-(2,3,5-trifluorophenyl)piperidin-3-yl]carbamic acid (CID 87561329) is tert-butyl-[(3R,5R,6S)-6-methyl-2-oxo-1-(2,2,2-trifluoroethyl)-5-(2,3,5-trifluorophenyl)piperidin-3-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(3R,5R,6S)-6-methyl-2-oxo-1-(2,2,2-trifluoroethyl)-5-(2,3,5-trifluorophenyl)piperidin-3-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(3R,5R,6S)-6-methyl-2-oxo-1-(2,2,2-trifluoroethyl)-5-(2,3,5-trifluorophenyl)piperidin-3-yl]carbamic acid is C[C@H]1[C@@H](c2cc(F)cc(F)c2F)C[C@@H](N(C(=O)O)C(C)(C)C)C(=O)N1CC(F)(F)F.
What is the InChIKey of tert-butyl-[(3R,5R,6S)-6-methyl-2-oxo-1-(2,2,2-trifluoroethyl)-5-(2,3,5-trifluorophenyl)piperidin-3-yl]carbamic acid?
The InChIKey is XHCOPZBAFYOMSS-NURSFMCSSA-N. The full InChI is InChI=1S/C19H22F6N2O3/c1-9-11(12-5-10(20)6-13(21)15(12)22)7-14(27(17(29)30)18(2,3)4)16(28)26(9)8-19(23,24)25/h5-6,9,11,14H,7-8H2,1-4H3,(H,29,30)/t9-,11-,14+/m0/s1.
What are the key properties of tert-butyl-[(3R,5R,6S)-6-methyl-2-oxo-1-(2,2,2-trifluoroethyl)-5-(2,3,5-trifluorophenyl)piperidin-3-yl]carbamic acid?
tert-butyl-[(3R,5R,6S)-6-methyl-2-oxo-1-(2,2,2-trifluoroethyl)-5-(2,3,5-trifluorophenyl)piperidin-3-yl]carbamic acid has a molecular weight of 440.38 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(3R,5R,6S)-6-methyl-2-oxo-1-(2,2,2-trifluoroethyl)-5-(2,3,5-trifluorophenyl)piperidin-3-yl]carbamic acid is sourced from PubChem (CID 87561329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).