(3R)-3-amino-1-[2-(2-ethylbutoxymethyl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

C21H31F3N2O2 — CID 71168433

IUPAC(3R)-3-amino-1-[2-(2-ethylbutoxymethyl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESCCC(CC)COCC1CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C21H31F3N2O2/c1-3-14(4-2)12-28-13-17-6-5-7-26(17)21(27)10-16(25)8-15-9-19(23)20(24)11-18(15)22/h9,11,14,16-17H,3-8,10,12-13,25H2,1-2H3/t16-,17?/m1/s1
InChIKeyFQAPEAFSVUWTOM-TZHYSIJRSA-N
MW400.49 g/mol
LogP3.81
Rot. Bonds10

About (3R)-3-amino-1-[2-(2-ethylbutoxymethyl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

(3R)-3-amino-1-[2-(2-ethylbutoxymethyl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (PubChem CID 71168433) has the molecular formula C21H31F3N2O2 and a molecular weight of 400.49 g/mol. Its IUPAC name is (3R)-3-amino-1-[2-(2-ethylbutoxymethyl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.

Molecular Properties

Compound Name(3R)-3-amino-1-[2-(2-ethylbutoxymethyl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
PubChem CID71168433
Molecular FormulaC21H31F3N2O2
Molecular Weight400.49 g/mol
Exact Mass400.23
IUPAC Name(3R)-3-amino-1-[2-(2-ethylbutoxymethyl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESCCC(CC)COCC1CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C21H31F3N2O2/c1-3-14(4-2)12-28-13-17-6-5-7-26(17)21(27)10-16(25)8-15-9-19(23)20(24)11-18(15)22/h9,11,14,16-17H,3-8,10,12-13,25H2,1-2H3/t16-,17?/m1/s1
InChIKeyFQAPEAFSVUWTOM-TZHYSIJRSA-N
XLogP3.81
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-1-[2-(2-ethylbutoxymethyl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The IUPAC name of (3R)-3-amino-1-[2-(2-ethylbutoxymethyl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (CID 71168433) is (3R)-3-amino-1-[2-(2-ethylbutoxymethyl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.
What is the SMILES notation for (3R)-3-amino-1-[2-(2-ethylbutoxymethyl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The canonical SMILES for (3R)-3-amino-1-[2-(2-ethylbutoxymethyl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is CCC(CC)COCC1CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.
What is the InChIKey of (3R)-3-amino-1-[2-(2-ethylbutoxymethyl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The InChIKey is FQAPEAFSVUWTOM-TZHYSIJRSA-N. The full InChI is InChI=1S/C21H31F3N2O2/c1-3-14(4-2)12-28-13-17-6-5-7-26(17)21(27)10-16(25)8-15-9-19(23)20(24)11-18(15)22/h9,11,14,16-17H,3-8,10,12-13,25H2,1-2H3/t16-,17?/m1/s1.
What are the key properties of (3R)-3-amino-1-[2-(2-ethylbutoxymethyl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
(3R)-3-amino-1-[2-(2-ethylbutoxymethyl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one has a molecular weight of 400.49 g/mol, XLogP of 3.81, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-1-[2-(2-ethylbutoxymethyl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is sourced from PubChem (CID 71168433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).