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

C21H29F3N2O3 — CID 130195715

IUPACmethyl 1-[2-[(3S,4R)-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]-4-methylpiperidine-4-carboxylate
SMILESCOC[C@H]1CNC[C@@H]1c1ccc(C(F)(F)F)cc1N1CCC(C)(C(=O)OC)CC1
InChIInChI=1S/C21H29F3N2O3/c1-20(19(27)29-3)6-8-26(9-7-20)18-10-15(21(22,23)24)4-5-16(18)17-12-25-11-14(17)13-28-2/h4-5,10,14,17,25H,6-9,11-13H2,1-3H3/t14-,17+/m1/s1
InChIKeyIJDYCKSVBZGWEY-PBHICJAKSA-N
MW414.47 g/mol
LogP3.43
Rot. Bonds5

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

methyl 1-[2-[(3S,4R)-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]-4-methylpiperidine-4-carboxylate (PubChem CID 130195715) has the molecular formula C21H29F3N2O3 and a molecular weight of 414.47 g/mol. Its IUPAC name is methyl 1-[2-[(3S,4R)-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]-4-methylpiperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[(3S,4R)-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]-4-methylpiperidine-4-carboxylate
PubChem CID130195715
Molecular FormulaC21H29F3N2O3
Molecular Weight414.47 g/mol
Exact Mass414.21
IUPAC Namemethyl 1-[2-[(3S,4R)-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]-4-methylpiperidine-4-carboxylate
SMILESCOC[C@H]1CNC[C@@H]1c1ccc(C(F)(F)F)cc1N1CCC(C)(C(=O)OC)CC1
InChIInChI=1S/C21H29F3N2O3/c1-20(19(27)29-3)6-8-26(9-7-20)18-10-15(21(22,23)24)4-5-16(18)17-12-25-11-14(17)13-28-2/h4-5,10,14,17,25H,6-9,11-13H2,1-3H3/t14-,17+/m1/s1
InChIKeyIJDYCKSVBZGWEY-PBHICJAKSA-N
XLogP3.43
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[(3S,4R)-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]-4-methylpiperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-[(3S,4R)-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]-4-methylpiperidine-4-carboxylate (CID 130195715) is methyl 1-[2-[(3S,4R)-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]-4-methylpiperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-[(3S,4R)-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]-4-methylpiperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-[(3S,4R)-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]-4-methylpiperidine-4-carboxylate is COC[C@H]1CNC[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)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]-4-methylpiperidine-4-carboxylate?
The InChIKey is IJDYCKSVBZGWEY-PBHICJAKSA-N. The full InChI is InChI=1S/C21H29F3N2O3/c1-20(19(27)29-3)6-8-26(9-7-20)18-10-15(21(22,23)24)4-5-16(18)17-12-25-11-14(17)13-28-2/h4-5,10,14,17,25H,6-9,11-13H2,1-3H3/t14-,17+/m1/s1.
What are the key properties of methyl 1-[2-[(3S,4R)-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]-4-methylpiperidine-4-carboxylate?
methyl 1-[2-[(3S,4R)-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]-4-methylpiperidine-4-carboxylate has a molecular weight of 414.47 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[(3S,4R)-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]-4-methylpiperidine-4-carboxylate is sourced from PubChem (CID 130195715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).