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

C20H27F3N2O3 — CID 130195768

IUPACmethyl 1-[2-[(3R,4S)-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
SMILESCOC[C@@H]1CNC[C@H]1c1ccc(C(F)(F)F)cc1N1CCC(C(=O)OC)CC1
InChIInChI=1S/C20H27F3N2O3/c1-27-12-14-10-24-11-17(14)16-4-3-15(20(21,22)23)9-18(16)25-7-5-13(6-8-25)19(26)28-2/h3-4,9,13-14,17,24H,5-8,10-12H2,1-2H3/t14-,17+/m0/s1
InChIKeyYSYICUSHTJZBLT-WMLDXEAASA-N
MW400.44 g/mol
LogP3.04
Rot. Bonds5

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

methyl 1-[2-[(3R,4S)-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate (PubChem CID 130195768) has the molecular formula C20H27F3N2O3 and a molecular weight of 400.44 g/mol. Its IUPAC name is methyl 1-[2-[(3R,4S)-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[(3R,4S)-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
PubChem CID130195768
Molecular FormulaC20H27F3N2O3
Molecular Weight400.44 g/mol
Exact Mass400.20
IUPAC Namemethyl 1-[2-[(3R,4S)-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
SMILESCOC[C@@H]1CNC[C@H]1c1ccc(C(F)(F)F)cc1N1CCC(C(=O)OC)CC1
InChIInChI=1S/C20H27F3N2O3/c1-27-12-14-10-24-11-17(14)16-4-3-15(20(21,22)23)9-18(16)25-7-5-13(6-8-25)19(26)28-2/h3-4,9,13-14,17,24H,5-8,10-12H2,1-2H3/t14-,17+/m0/s1
InChIKeyYSYICUSHTJZBLT-WMLDXEAASA-N
XLogP3.04
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[(3R,4S)-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-[(3R,4S)-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate (CID 130195768) is methyl 1-[2-[(3R,4S)-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-[(3R,4S)-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-[(3R,4S)-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate is COC[C@@H]1CNC[C@H]1c1ccc(C(F)(F)F)cc1N1CCC(C(=O)OC)CC1.
What is the InChIKey of methyl 1-[2-[(3R,4S)-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
The InChIKey is YSYICUSHTJZBLT-WMLDXEAASA-N. The full InChI is InChI=1S/C20H27F3N2O3/c1-27-12-14-10-24-11-17(14)16-4-3-15(20(21,22)23)9-18(16)25-7-5-13(6-8-25)19(26)28-2/h3-4,9,13-14,17,24H,5-8,10-12H2,1-2H3/t14-,17+/m0/s1.
What are the key properties of methyl 1-[2-[(3R,4S)-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
methyl 1-[2-[(3R,4S)-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate has a molecular weight of 400.44 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[(3R,4S)-4-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate is sourced from PubChem (CID 130195768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).