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

C19H26F3N3O2 — CID 59651757

IUPAC(3R)-3-amino-1-[2-(azetidin-3-ylmethoxymethyl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESN[C@@H](CC(=O)N1CCCC1COCC1CNC1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C19H26F3N3O2/c20-16-7-18(22)17(21)5-13(16)4-14(23)6-19(26)25-3-1-2-15(25)11-27-10-12-8-24-9-12/h5,7,12,14-15,24H,1-4,6,8-11,23H2/t14-,15?/m1/s1
InChIKeyREYYHNGUMXUMER-GICMACPYSA-N
MW385.43 g/mol
LogP1.59
Rot. Bonds8

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

(3R)-3-amino-1-[2-(azetidin-3-ylmethoxymethyl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (PubChem CID 59651757) has the molecular formula C19H26F3N3O2 and a molecular weight of 385.43 g/mol. Its IUPAC name is (3R)-3-amino-1-[2-(azetidin-3-ylmethoxymethyl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.

Molecular Properties

Compound Name(3R)-3-amino-1-[2-(azetidin-3-ylmethoxymethyl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
PubChem CID59651757
Molecular FormulaC19H26F3N3O2
Molecular Weight385.43 g/mol
Exact Mass385.20
IUPAC Name(3R)-3-amino-1-[2-(azetidin-3-ylmethoxymethyl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESN[C@@H](CC(=O)N1CCCC1COCC1CNC1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C19H26F3N3O2/c20-16-7-18(22)17(21)5-13(16)4-14(23)6-19(26)25-3-1-2-15(25)11-27-10-12-8-24-9-12/h5,7,12,14-15,24H,1-4,6,8-11,23H2/t14-,15?/m1/s1
InChIKeyREYYHNGUMXUMER-GICMACPYSA-N
XLogP1.59
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(azetidin-3-ylmethoxymethyl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The IUPAC name of (3R)-3-amino-1-[2-(azetidin-3-ylmethoxymethyl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (CID 59651757) is (3R)-3-amino-1-[2-(azetidin-3-ylmethoxymethyl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.
What is the SMILES notation for (3R)-3-amino-1-[2-(azetidin-3-ylmethoxymethyl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The canonical SMILES for (3R)-3-amino-1-[2-(azetidin-3-ylmethoxymethyl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is N[C@@H](CC(=O)N1CCCC1COCC1CNC1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of (3R)-3-amino-1-[2-(azetidin-3-ylmethoxymethyl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The InChIKey is REYYHNGUMXUMER-GICMACPYSA-N. The full InChI is InChI=1S/C19H26F3N3O2/c20-16-7-18(22)17(21)5-13(16)4-14(23)6-19(26)25-3-1-2-15(25)11-27-10-12-8-24-9-12/h5,7,12,14-15,24H,1-4,6,8-11,23H2/t14-,15?/m1/s1.
What are the key properties of (3R)-3-amino-1-[2-(azetidin-3-ylmethoxymethyl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
(3R)-3-amino-1-[2-(azetidin-3-ylmethoxymethyl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one has a molecular weight of 385.43 g/mol, XLogP of 1.59, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-1-[2-(azetidin-3-ylmethoxymethyl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is sourced from PubChem (CID 59651757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).