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

C21H29F3N2O3 — CID 130195540

IUPACmethyl 1-[2-[(3S,4R)-4-(ethoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
SMILESCCOC[C@H]1CNC[C@@H]1c1ccc(C(F)(F)F)cc1N1CCC(C(=O)OC)CC1
InChIInChI=1S/C21H29F3N2O3/c1-3-29-13-15-11-25-12-18(15)17-5-4-16(21(22,23)24)10-19(17)26-8-6-14(7-9-26)20(27)28-2/h4-5,10,14-15,18,25H,3,6-9,11-13H2,1-2H3/t15-,18+/m1/s1
InChIKeyNYGXOHDJHWGYBE-QAPCUYQASA-N
MW414.47 g/mol
LogP3.43
Rot. Bonds6

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

methyl 1-[2-[(3S,4R)-4-(ethoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate (PubChem CID 130195540) has the molecular formula C21H29F3N2O3 and a molecular weight of 414.47 g/mol. Its IUPAC name is methyl 1-[2-[(3S,4R)-4-(ethoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[(3S,4R)-4-(ethoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
PubChem CID130195540
Molecular FormulaC21H29F3N2O3
Molecular Weight414.47 g/mol
Exact Mass414.21
IUPAC Namemethyl 1-[2-[(3S,4R)-4-(ethoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
SMILESCCOC[C@H]1CNC[C@@H]1c1ccc(C(F)(F)F)cc1N1CCC(C(=O)OC)CC1
InChIInChI=1S/C21H29F3N2O3/c1-3-29-13-15-11-25-12-18(15)17-5-4-16(21(22,23)24)10-19(17)26-8-6-14(7-9-26)20(27)28-2/h4-5,10,14-15,18,25H,3,6-9,11-13H2,1-2H3/t15-,18+/m1/s1
InChIKeyNYGXOHDJHWGYBE-QAPCUYQASA-N
XLogP3.43
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
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-(ethoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-[(3S,4R)-4-(ethoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate (CID 130195540) is methyl 1-[2-[(3S,4R)-4-(ethoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-[(3S,4R)-4-(ethoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-[(3S,4R)-4-(ethoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate is CCOC[C@H]1CNC[C@@H]1c1ccc(C(F)(F)F)cc1N1CCC(C(=O)OC)CC1.
What is the InChIKey of methyl 1-[2-[(3S,4R)-4-(ethoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
The InChIKey is NYGXOHDJHWGYBE-QAPCUYQASA-N. The full InChI is InChI=1S/C21H29F3N2O3/c1-3-29-13-15-11-25-12-18(15)17-5-4-16(21(22,23)24)10-19(17)26-8-6-14(7-9-26)20(27)28-2/h4-5,10,14-15,18,25H,3,6-9,11-13H2,1-2H3/t15-,18+/m1/s1.
What are the key properties of methyl 1-[2-[(3S,4R)-4-(ethoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
methyl 1-[2-[(3S,4R)-4-(ethoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate has a molecular weight of 414.47 g/mol, XLogP of 3.43, 6 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-(ethoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate is sourced from PubChem (CID 130195540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).