tert-butyl 1-[2-[(3S,4R)-4-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate

C27H39F3N2O5 — CID 153314306

IUPACtert-butyl 1-[2-[(3S,4R)-4-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
SMILESCC(C)(C)OC(=O)C1CCN(c2cc(C(F)(F)F)ccc2[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2CO)CC1
InChIInChI=1S/C27H39F3N2O5/c1-25(2,3)36-23(34)17-9-11-31(12-10-17)22-13-19(27(28,29)30)7-8-20(22)21-15-32(14-18(21)16-33)24(35)37-26(4,5)6/h7-8,13,17-18,21,33H,9-12,14-16H2,1-6H3/t18-,21+/m1/s1
InChIKeyCWJXRSWCVFBAKJ-NQIIRXRSSA-N
MW528.61 g/mol
LogP5.21
Rot. Bonds4

About tert-butyl 1-[2-[(3S,4R)-4-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate

tert-butyl 1-[2-[(3S,4R)-4-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate (PubChem CID 153314306) has the molecular formula C27H39F3N2O5 and a molecular weight of 528.61 g/mol. Its IUPAC name is tert-butyl 1-[2-[(3S,4R)-4-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[2-[(3S,4R)-4-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
PubChem CID153314306
Molecular FormulaC27H39F3N2O5
Molecular Weight528.61 g/mol
Exact Mass528.28
IUPAC Nametert-butyl 1-[2-[(3S,4R)-4-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
SMILESCC(C)(C)OC(=O)C1CCN(c2cc(C(F)(F)F)ccc2[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2CO)CC1
InChIInChI=1S/C27H39F3N2O5/c1-25(2,3)36-23(34)17-9-11-31(12-10-17)22-13-19(27(28,29)30)7-8-20(22)21-15-32(14-18(21)16-33)24(35)37-26(4,5)6/h7-8,13,17-18,21,33H,9-12,14-16H2,1-6H3/t18-,21+/m1/s1
InChIKeyCWJXRSWCVFBAKJ-NQIIRXRSSA-N
XLogP5.21
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.61
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[2-[(3S,4R)-4-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
The IUPAC name of tert-butyl 1-[2-[(3S,4R)-4-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate (CID 153314306) is tert-butyl 1-[2-[(3S,4R)-4-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate.
What is the SMILES notation for tert-butyl 1-[2-[(3S,4R)-4-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
The canonical SMILES for tert-butyl 1-[2-[(3S,4R)-4-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate is CC(C)(C)OC(=O)C1CCN(c2cc(C(F)(F)F)ccc2[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2CO)CC1.
What is the InChIKey of tert-butyl 1-[2-[(3S,4R)-4-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
The InChIKey is CWJXRSWCVFBAKJ-NQIIRXRSSA-N. The full InChI is InChI=1S/C27H39F3N2O5/c1-25(2,3)36-23(34)17-9-11-31(12-10-17)22-13-19(27(28,29)30)7-8-20(22)21-15-32(14-18(21)16-33)24(35)37-26(4,5)6/h7-8,13,17-18,21,33H,9-12,14-16H2,1-6H3/t18-,21+/m1/s1.
What are the key properties of tert-butyl 1-[2-[(3S,4R)-4-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
tert-butyl 1-[2-[(3S,4R)-4-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate has a molecular weight of 528.61 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[2-[(3S,4R)-4-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate is sourced from PubChem (CID 153314306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).