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

C26H37F3N2O5 — CID 118550906

IUPACmethyl 1-[2-[(3S,4R)-4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]-4-methylpiperidine-4-carboxylate
SMILESCOC[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1c1ccc(C(F)(F)F)cc1N1CCC(C)(C(=O)OC)CC1
InChIInChI=1S/C26H37F3N2O5/c1-24(2,3)36-23(33)31-14-17(16-34-5)20(15-31)19-8-7-18(26(27,28)29)13-21(19)30-11-9-25(4,10-12-30)22(32)35-6/h7-8,13,17,20H,9-12,14-16H2,1-6H3/t17-,20+/m1/s1
InChIKeyVOPAPZZXKBHWAX-XLIONFOSSA-N
MW514.59 g/mol
LogP5.08
Rot. Bonds5

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

methyl 1-[2-[(3S,4R)-4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]-4-methylpiperidine-4-carboxylate (PubChem CID 118550906) has the molecular formula C26H37F3N2O5 and a molecular weight of 514.59 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]-4-methylpiperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[(3S,4R)-4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]-4-methylpiperidine-4-carboxylate
PubChem CID118550906
Molecular FormulaC26H37F3N2O5
Molecular Weight514.59 g/mol
Exact Mass514.27
IUPAC Namemethyl 1-[2-[(3S,4R)-4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]-4-methylpiperidine-4-carboxylate
SMILESCOC[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1c1ccc(C(F)(F)F)cc1N1CCC(C)(C(=O)OC)CC1
InChIInChI=1S/C26H37F3N2O5/c1-24(2,3)36-23(33)31-14-17(16-34-5)20(15-31)19-8-7-18(26(27,28)29)13-21(19)30-11-9-25(4,10-12-30)22(32)35-6/h7-8,13,17,20H,9-12,14-16H2,1-6H3/t17-,20+/m1/s1
InChIKeyVOPAPZZXKBHWAX-XLIONFOSSA-N
XLogP5.08
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.59
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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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]-4-methylpiperidine-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]-4-methylpiperidine-4-carboxylate (CID 118550906) is methyl 1-[2-[(3S,4R)-4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]-4-methylpiperidine-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]-4-methylpiperidine-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]-4-methylpiperidine-4-carboxylate is COC[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1c1ccc(C(F)(F)F)cc1N1CCC(C)(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]-4-methylpiperidine-4-carboxylate?
The InChIKey is VOPAPZZXKBHWAX-XLIONFOSSA-N. The full InChI is InChI=1S/C26H37F3N2O5/c1-24(2,3)36-23(33)31-14-17(16-34-5)20(15-31)19-8-7-18(26(27,28)29)13-21(19)30-11-9-25(4,10-12-30)22(32)35-6/h7-8,13,17,20H,9-12,14-16H2,1-6H3/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]-4-methylpiperidine-4-carboxylate?
methyl 1-[2-[(3S,4R)-4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]-4-methylpiperidine-4-carboxylate has a molecular weight of 514.59 g/mol, XLogP of 5.08, 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]-4-methylpiperidine-4-carboxylate is sourced from PubChem (CID 118550906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).