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

C19H25F3N2O2 — CID 59651797

IUPAC(3R)-3-amino-1-[2-(cyclobutyloxymethyl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESN[C@@H](CC(=O)N1CCCC1COC1CCC1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C19H25F3N2O2/c20-16-10-18(22)17(21)8-12(16)7-13(23)9-19(25)24-6-2-3-14(24)11-26-15-4-1-5-15/h8,10,13-15H,1-7,9,11,23H2/t13-,14?/m1/s1
InChIKeyQQFSETKKNHMBGR-KWCCSABGSA-N
MW370.42 g/mol
LogP2.92
Rot. Bonds7

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

(3R)-3-amino-1-[2-(cyclobutyloxymethyl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (PubChem CID 59651797) has the molecular formula C19H25F3N2O2 and a molecular weight of 370.42 g/mol. Its IUPAC name is (3R)-3-amino-1-[2-(cyclobutyloxymethyl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.

Molecular Properties

Compound Name(3R)-3-amino-1-[2-(cyclobutyloxymethyl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
PubChem CID59651797
Molecular FormulaC19H25F3N2O2
Molecular Weight370.42 g/mol
Exact Mass370.19
IUPAC Name(3R)-3-amino-1-[2-(cyclobutyloxymethyl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESN[C@@H](CC(=O)N1CCCC1COC1CCC1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C19H25F3N2O2/c20-16-10-18(22)17(21)8-12(16)7-13(23)9-19(25)24-6-2-3-14(24)11-26-15-4-1-5-15/h8,10,13-15H,1-7,9,11,23H2/t13-,14?/m1/s1
InChIKeyQQFSETKKNHMBGR-KWCCSABGSA-N
XLogP2.92
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 52.92
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-(cyclobutyloxymethyl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The IUPAC name of (3R)-3-amino-1-[2-(cyclobutyloxymethyl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (CID 59651797) is (3R)-3-amino-1-[2-(cyclobutyloxymethyl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.
What is the SMILES notation for (3R)-3-amino-1-[2-(cyclobutyloxymethyl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The canonical SMILES for (3R)-3-amino-1-[2-(cyclobutyloxymethyl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is N[C@@H](CC(=O)N1CCCC1COC1CCC1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of (3R)-3-amino-1-[2-(cyclobutyloxymethyl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The InChIKey is QQFSETKKNHMBGR-KWCCSABGSA-N. The full InChI is InChI=1S/C19H25F3N2O2/c20-16-10-18(22)17(21)8-12(16)7-13(23)9-19(25)24-6-2-3-14(24)11-26-15-4-1-5-15/h8,10,13-15H,1-7,9,11,23H2/t13-,14?/m1/s1.
What are the key properties of (3R)-3-amino-1-[2-(cyclobutyloxymethyl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
(3R)-3-amino-1-[2-(cyclobutyloxymethyl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one has a molecular weight of 370.42 g/mol, XLogP of 2.92, 7 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-(cyclobutyloxymethyl)pyrrolidin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is sourced from PubChem (CID 59651797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).