methyl 4-[2-[(3S,4R)-4-(methoxymethyl)pyrrolidin-3-yl]-N-methyl-5-(trifluoromethyl)anilino]butanoate

C19H27F3N2O3 — CID 130195744

IUPACmethyl 4-[2-[(3S,4R)-4-(methoxymethyl)pyrrolidin-3-yl]-N-methyl-5-(trifluoromethyl)anilino]butanoate
SMILESCOC[C@H]1CNC[C@@H]1c1ccc(C(F)(F)F)cc1N(C)CCCC(=O)OC
InChIInChI=1S/C19H27F3N2O3/c1-24(8-4-5-18(25)27-3)17-9-14(19(20,21)22)6-7-15(17)16-11-23-10-13(16)12-26-2/h6-7,9,13,16,23H,4-5,8,10-12H2,1-3H3/t13-,16+/m1/s1
InChIKeyAZPMCEAFHXHXOT-CJNGLKHVSA-N
MW388.43 g/mol
LogP3.04
Rot. Bonds8

About methyl 4-[2-[(3S,4R)-4-(methoxymethyl)pyrrolidin-3-yl]-N-methyl-5-(trifluoromethyl)anilino]butanoate

methyl 4-[2-[(3S,4R)-4-(methoxymethyl)pyrrolidin-3-yl]-N-methyl-5-(trifluoromethyl)anilino]butanoate (PubChem CID 130195744) has the molecular formula C19H27F3N2O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is methyl 4-[2-[(3S,4R)-4-(methoxymethyl)pyrrolidin-3-yl]-N-methyl-5-(trifluoromethyl)anilino]butanoate.

Molecular Properties

Compound Namemethyl 4-[2-[(3S,4R)-4-(methoxymethyl)pyrrolidin-3-yl]-N-methyl-5-(trifluoromethyl)anilino]butanoate
PubChem CID130195744
Molecular FormulaC19H27F3N2O3
Molecular Weight388.43 g/mol
Exact Mass388.20
IUPAC Namemethyl 4-[2-[(3S,4R)-4-(methoxymethyl)pyrrolidin-3-yl]-N-methyl-5-(trifluoromethyl)anilino]butanoate
SMILESCOC[C@H]1CNC[C@@H]1c1ccc(C(F)(F)F)cc1N(C)CCCC(=O)OC
InChIInChI=1S/C19H27F3N2O3/c1-24(8-4-5-18(25)27-3)17-9-14(19(20,21)22)6-7-15(17)16-11-23-10-13(16)12-26-2/h6-7,9,13,16,23H,4-5,8,10-12H2,1-3H3/t13-,16+/m1/s1
InChIKeyAZPMCEAFHXHXOT-CJNGLKHVSA-N
XLogP3.04
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
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 4-[2-[(3S,4R)-4-(methoxymethyl)pyrrolidin-3-yl]-N-methyl-5-(trifluoromethyl)anilino]butanoate?
The IUPAC name of methyl 4-[2-[(3S,4R)-4-(methoxymethyl)pyrrolidin-3-yl]-N-methyl-5-(trifluoromethyl)anilino]butanoate (CID 130195744) is methyl 4-[2-[(3S,4R)-4-(methoxymethyl)pyrrolidin-3-yl]-N-methyl-5-(trifluoromethyl)anilino]butanoate.
What is the SMILES notation for methyl 4-[2-[(3S,4R)-4-(methoxymethyl)pyrrolidin-3-yl]-N-methyl-5-(trifluoromethyl)anilino]butanoate?
The canonical SMILES for methyl 4-[2-[(3S,4R)-4-(methoxymethyl)pyrrolidin-3-yl]-N-methyl-5-(trifluoromethyl)anilino]butanoate is COC[C@H]1CNC[C@@H]1c1ccc(C(F)(F)F)cc1N(C)CCCC(=O)OC.
What is the InChIKey of methyl 4-[2-[(3S,4R)-4-(methoxymethyl)pyrrolidin-3-yl]-N-methyl-5-(trifluoromethyl)anilino]butanoate?
The InChIKey is AZPMCEAFHXHXOT-CJNGLKHVSA-N. The full InChI is InChI=1S/C19H27F3N2O3/c1-24(8-4-5-18(25)27-3)17-9-14(19(20,21)22)6-7-15(17)16-11-23-10-13(16)12-26-2/h6-7,9,13,16,23H,4-5,8,10-12H2,1-3H3/t13-,16+/m1/s1.
What are the key properties of methyl 4-[2-[(3S,4R)-4-(methoxymethyl)pyrrolidin-3-yl]-N-methyl-5-(trifluoromethyl)anilino]butanoate?
methyl 4-[2-[(3S,4R)-4-(methoxymethyl)pyrrolidin-3-yl]-N-methyl-5-(trifluoromethyl)anilino]butanoate has a molecular weight of 388.43 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(3S,4R)-4-(methoxymethyl)pyrrolidin-3-yl]-N-methyl-5-(trifluoromethyl)anilino]butanoate is sourced from PubChem (CID 130195744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).