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

C25H35F3N2O5 — CID 118550907

IUPACmethyl 1-[2-[(3S,4R)-4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
SMILESCOC[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1c1ccc(C(F)(F)F)cc1N1CCC(C(=O)OC)CC1
InChIInChI=1S/C25H35F3N2O5/c1-24(2,3)35-23(32)30-13-17(15-33-4)20(14-30)19-7-6-18(25(26,27)28)12-21(19)29-10-8-16(9-11-29)22(31)34-5/h6-7,12,16-17,20H,8-11,13-15H2,1-5H3/t17-,20+/m1/s1
InChIKeyLEEKQWPLHQVVJV-XLIONFOSSA-N
MW500.56 g/mol
LogP4.69
Rot. Bonds5

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

methyl 1-[2-[(3S,4R)-4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate (PubChem CID 118550907) has the molecular formula C25H35F3N2O5 and a molecular weight of 500.56 g/mol. Its IUPAC name is methyl 1-[2-[(3S,4R)-4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[(3S,4R)-4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
PubChem CID118550907
Molecular FormulaC25H35F3N2O5
Molecular Weight500.56 g/mol
Exact Mass500.25
IUPAC Namemethyl 1-[2-[(3S,4R)-4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
SMILESCOC[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1c1ccc(C(F)(F)F)cc1N1CCC(C(=O)OC)CC1
InChIInChI=1S/C25H35F3N2O5/c1-24(2,3)35-23(32)30-13-17(15-33-4)20(14-30)19-7-6-18(25(26,27)28)12-21(19)29-10-8-16(9-11-29)22(31)34-5/h6-7,12,16-17,20H,8-11,13-15H2,1-5H3/t17-,20+/m1/s1
InChIKeyLEEKQWPLHQVVJV-XLIONFOSSA-N
XLogP4.69
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.56
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[(3S,4R)-4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-[(3S,4R)-4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate (CID 118550907) is methyl 1-[2-[(3S,4R)-4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-[(3S,4R)-4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-[(3S,4R)-4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate is COC[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1c1ccc(C(F)(F)F)cc1N1CCC(C(=O)OC)CC1.
What is the InChIKey of methyl 1-[2-[(3S,4R)-4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
The InChIKey is LEEKQWPLHQVVJV-XLIONFOSSA-N. The full InChI is InChI=1S/C25H35F3N2O5/c1-24(2,3)35-23(32)30-13-17(15-33-4)20(14-30)19-7-6-18(25(26,27)28)12-21(19)29-10-8-16(9-11-29)22(31)34-5/h6-7,12,16-17,20H,8-11,13-15H2,1-5H3/t17-,20+/m1/s1.
What are the key properties of methyl 1-[2-[(3S,4R)-4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
methyl 1-[2-[(3S,4R)-4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate has a molecular weight of 500.56 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[(3S,4R)-4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate is sourced from PubChem (CID 118550907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).