tert-butyl 4-[2-(3-phenylmethoxycarbonylbut-3-enoxy)-4-(trifluoromethyl)phenyl]piperidine-1-carboxylate

C29H34F3NO5 — CID 118550974

IUPACtert-butyl 4-[2-(3-phenylmethoxycarbonylbut-3-enoxy)-4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
SMILESC=C(CCOc1cc(C(F)(F)F)ccc1C1CCN(C(=O)OC(C)(C)C)CC1)C(=O)OCc1ccccc1
InChIInChI=1S/C29H34F3NO5/c1-20(26(34)37-19-21-8-6-5-7-9-21)14-17-36-25-18-23(29(30,31)32)10-11-24(25)22-12-15-33(16-13-22)27(35)38-28(2,3)4/h5-11,18,22H,1,12-17,19H2,2-4H3
InChIKeyXZZMNAADGYHXCU-UHFFFAOYSA-N
MW533.59 g/mol
LogP6.89
Rot. Bonds8

About tert-butyl 4-[2-(3-phenylmethoxycarbonylbut-3-enoxy)-4-(trifluoromethyl)phenyl]piperidine-1-carboxylate

tert-butyl 4-[2-(3-phenylmethoxycarbonylbut-3-enoxy)-4-(trifluoromethyl)phenyl]piperidine-1-carboxylate (PubChem CID 118550974) has the molecular formula C29H34F3NO5 and a molecular weight of 533.59 g/mol. Its IUPAC name is tert-butyl 4-[2-(3-phenylmethoxycarbonylbut-3-enoxy)-4-(trifluoromethyl)phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(3-phenylmethoxycarbonylbut-3-enoxy)-4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
PubChem CID118550974
Molecular FormulaC29H34F3NO5
Molecular Weight533.59 g/mol
Exact Mass533.24
IUPAC Nametert-butyl 4-[2-(3-phenylmethoxycarbonylbut-3-enoxy)-4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
SMILESC=C(CCOc1cc(C(F)(F)F)ccc1C1CCN(C(=O)OC(C)(C)C)CC1)C(=O)OCc1ccccc1
InChIInChI=1S/C29H34F3NO5/c1-20(26(34)37-19-21-8-6-5-7-9-21)14-17-36-25-18-23(29(30,31)32)10-11-24(25)22-12-15-33(16-13-22)27(35)38-28(2,3)4/h5-11,18,22H,1,12-17,19H2,2-4H3
InChIKeyXZZMNAADGYHXCU-UHFFFAOYSA-N
XLogP6.89
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.59
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[2-hydroxy-4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 118550893
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016
benzyl 4-[1,3-dihydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propan-2-yl]piperidine-1-carboxylate
CID 177118557
tert-butyl 4-[2-(ethoxycarbonylamino)-5-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 70644364
tert-butyl 3-[2,4-bis(phenylmethoxy)phenyl]azetidine-1-carboxylate
CID 67423451
tert-butyl 4-(2-benzylphenyl)piperidine-1-carboxylate
CID 21193104
tert-butyl 3-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 169498216
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypiperidine-1-carboxylate
CID 167488852
benzyl 4-[2-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]piperidine-1-carboxylate
CID 177321170
tert-butyl 4-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]piperidine-1-carboxylate
CID 71260737
tert-butyl 4-[4-amino-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 90028532
tert-butyl 4-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidine-1-carboxylate
CID 58222002

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(3-phenylmethoxycarbonylbut-3-enoxy)-4-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(3-phenylmethoxycarbonylbut-3-enoxy)-4-(trifluoromethyl)phenyl]piperidine-1-carboxylate (CID 118550974) is tert-butyl 4-[2-(3-phenylmethoxycarbonylbut-3-enoxy)-4-(trifluoromethyl)phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(3-phenylmethoxycarbonylbut-3-enoxy)-4-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(3-phenylmethoxycarbonylbut-3-enoxy)-4-(trifluoromethyl)phenyl]piperidine-1-carboxylate is C=C(CCOc1cc(C(F)(F)F)ccc1C1CCN(C(=O)OC(C)(C)C)CC1)C(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl 4-[2-(3-phenylmethoxycarbonylbut-3-enoxy)-4-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
The InChIKey is XZZMNAADGYHXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3NO5/c1-20(26(34)37-19-21-8-6-5-7-9-21)14-17-36-25-18-23(29(30,31)32)10-11-24(25)22-12-15-33(16-13-22)27(35)38-28(2,3)4/h5-11,18,22H,1,12-17,19H2,2-4H3.
What are the key properties of tert-butyl 4-[2-(3-phenylmethoxycarbonylbut-3-enoxy)-4-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
tert-butyl 4-[2-(3-phenylmethoxycarbonylbut-3-enoxy)-4-(trifluoromethyl)phenyl]piperidine-1-carboxylate has a molecular weight of 533.59 g/mol, XLogP of 6.89, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(3-phenylmethoxycarbonylbut-3-enoxy)-4-(trifluoromethyl)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 118550974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).