tert-butyl (2S,3R)-3-[2-[2-cyclopropyloxy-5-(trifluoromethoxy)phenyl]ethynyl]-3-hydroxy-2-phenylpiperidine-1-carboxylate

C28H30F3NO5 — CID 11203140

IUPACtert-butyl (2S,3R)-3-[2-[2-cyclopropyloxy-5-(trifluoromethoxy)phenyl]ethynyl]-3-hydroxy-2-phenylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@](O)(C#Cc2cc(OC(F)(F)F)ccc2OC2CC2)[C@@H]1c1ccccc1
InChIInChI=1S/C28H30F3NO5/c1-26(2,3)37-25(33)32-17-7-15-27(34,24(32)19-8-5-4-6-9-19)16-14-20-18-22(36-28(29,30)31)12-13-23(20)35-21-10-11-21/h4-6,8-9,12-13,18,21,24,34H,7,10-11,15,17H2,1-3H3/t24-,27+/m0/s1
InChIKeyPBJWCRRFELYFCW-RPLLCQBOSA-N
MW517.54 g/mol
LogP5.98
Rot. Bonds4

About tert-butyl (2S,3R)-3-[2-[2-cyclopropyloxy-5-(trifluoromethoxy)phenyl]ethynyl]-3-hydroxy-2-phenylpiperidine-1-carboxylate

tert-butyl (2S,3R)-3-[2-[2-cyclopropyloxy-5-(trifluoromethoxy)phenyl]ethynyl]-3-hydroxy-2-phenylpiperidine-1-carboxylate (PubChem CID 11203140) has the molecular formula C28H30F3NO5 and a molecular weight of 517.54 g/mol. Its IUPAC name is tert-butyl (2S,3R)-3-[2-[2-cyclopropyloxy-5-(trifluoromethoxy)phenyl]ethynyl]-3-hydroxy-2-phenylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-3-[2-[2-cyclopropyloxy-5-(trifluoromethoxy)phenyl]ethynyl]-3-hydroxy-2-phenylpiperidine-1-carboxylate
PubChem CID11203140
Molecular FormulaC28H30F3NO5
Molecular Weight517.54 g/mol
Exact Mass517.21
IUPAC Nametert-butyl (2S,3R)-3-[2-[2-cyclopropyloxy-5-(trifluoromethoxy)phenyl]ethynyl]-3-hydroxy-2-phenylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@](O)(C#Cc2cc(OC(F)(F)F)ccc2OC2CC2)[C@@H]1c1ccccc1
InChIInChI=1S/C28H30F3NO5/c1-26(2,3)37-25(33)32-17-7-15-27(34,24(32)19-8-5-4-6-9-19)16-14-20-18-22(36-28(29,30)31)12-13-23(20)35-21-10-11-21/h4-6,8-9,12-13,18,21,24,34H,7,10-11,15,17H2,1-3H3/t24-,27+/m0/s1
InChIKeyPBJWCRRFELYFCW-RPLLCQBOSA-N
XLogP5.98
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.54
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (5R,10S)-3-[2-cyclopropyloxy-5-(trifluoromethoxy)phenyl]-2-oxo-10-phenyl-1-oxa-9-azaspiro[4.5]dec-3-ene-9-carboxylate
CID 11455572
tert-butyl (2R,3S)-3-(4-bromobenzoyl)oxy-3-[2-[2-cyclopropyloxy-5-(trifluoromethoxy)phenyl]prop-2-enyl]-2-phenylpiperidine-1-carboxylate
CID 11966999
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
2-cyclopropyloxy-4-(trifluoromethoxy)benzoic acid
CID 53465377
tert-butyl 3-bromo-2-phenyl-3-[[3-(trifluoromethyl)phenyl]methoxy]piperidine-1-carboxylate
CID 67667603
tert-butyl 2-[[4-(trifluoromethoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 23081208
tert-butyl (5R,13S)-13-phenyl-1-oxa-12-azaspiro[4.8]tridec-3-ene-12-carboxylate
CID 70290744
tert-butyl 4,4-difluoro-2-phenylpiperidine-1-carboxylate
CID 67505810
tert-butyl (2S,3R)-3-hydroxy-2-phenylpiperidine-1-carboxylate;tert-butyl (2R,3S)-3-hydroxy-2-phenylpiperidine-1-carboxylate
CID 167995330
tert-butyl (2R,4S)-4-hydroxy-4-methyl-2-phenylpiperidine-1-carboxylate
CID 131731160
tert-butyl 3-hydroxy-3-[(Z)-3-hydroxy-2-(2-methoxyphenyl)prop-1-enyl]-2-phenylpiperidine-1-carboxylate
CID 70290292
2-methylpropyl (2S,3R)-3-hydroxy-3-(3-hydroxyprop-1-ynyl)-2-phenylpiperidine-1-carboxylate
CID 70288845

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-3-[2-[2-cyclopropyloxy-5-(trifluoromethoxy)phenyl]ethynyl]-3-hydroxy-2-phenylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3R)-3-[2-[2-cyclopropyloxy-5-(trifluoromethoxy)phenyl]ethynyl]-3-hydroxy-2-phenylpiperidine-1-carboxylate (CID 11203140) is tert-butyl (2S,3R)-3-[2-[2-cyclopropyloxy-5-(trifluoromethoxy)phenyl]ethynyl]-3-hydroxy-2-phenylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3R)-3-[2-[2-cyclopropyloxy-5-(trifluoromethoxy)phenyl]ethynyl]-3-hydroxy-2-phenylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3R)-3-[2-[2-cyclopropyloxy-5-(trifluoromethoxy)phenyl]ethynyl]-3-hydroxy-2-phenylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@](O)(C#Cc2cc(OC(F)(F)F)ccc2OC2CC2)[C@@H]1c1ccccc1.
What is the InChIKey of tert-butyl (2S,3R)-3-[2-[2-cyclopropyloxy-5-(trifluoromethoxy)phenyl]ethynyl]-3-hydroxy-2-phenylpiperidine-1-carboxylate?
The InChIKey is PBJWCRRFELYFCW-RPLLCQBOSA-N. The full InChI is InChI=1S/C28H30F3NO5/c1-26(2,3)37-25(33)32-17-7-15-27(34,24(32)19-8-5-4-6-9-19)16-14-20-18-22(36-28(29,30)31)12-13-23(20)35-21-10-11-21/h4-6,8-9,12-13,18,21,24,34H,7,10-11,15,17H2,1-3H3/t24-,27+/m0/s1.
What are the key properties of tert-butyl (2S,3R)-3-[2-[2-cyclopropyloxy-5-(trifluoromethoxy)phenyl]ethynyl]-3-hydroxy-2-phenylpiperidine-1-carboxylate?
tert-butyl (2S,3R)-3-[2-[2-cyclopropyloxy-5-(trifluoromethoxy)phenyl]ethynyl]-3-hydroxy-2-phenylpiperidine-1-carboxylate has a molecular weight of 517.54 g/mol, XLogP of 5.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-3-[2-[2-cyclopropyloxy-5-(trifluoromethoxy)phenyl]ethynyl]-3-hydroxy-2-phenylpiperidine-1-carboxylate is sourced from PubChem (CID 11203140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).