(5R)-5-(aminomethyl)-3-[4-(3-hydroxyazetidin-1-yl)-3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;hydrochloride

C14H17ClF3N3O3 — CID 141498343

IUPAC(5R)-5-(aminomethyl)-3-[4-(3-hydroxyazetidin-1-yl)-3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;hydrochloride
SMILESCl.NC[C@@H]1CN(c2ccc(N3CC(O)C3)c(C(F)(F)F)c2)C(=O)O1
InChIInChI=1S/C14H16F3N3O3.ClH/c15-14(16,17)11-3-8(20-7-10(4-18)23-13(20)22)1-2-12(11)19-5-9(21)6-19;/h1-3,9-10,21H,4-7,18H2;1H/t10-;/m1./s1
InChIKeyAEBPYWKAHJRARH-HNCPQSOCSA-N
MW367.76 g/mol
LogP1.59
Rot. Bonds3

About (5R)-5-(aminomethyl)-3-[4-(3-hydroxyazetidin-1-yl)-3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;hydrochloride

(5R)-5-(aminomethyl)-3-[4-(3-hydroxyazetidin-1-yl)-3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;hydrochloride (PubChem CID 141498343) has the molecular formula C14H17ClF3N3O3 and a molecular weight of 367.76 g/mol. Its IUPAC name is (5R)-5-(aminomethyl)-3-[4-(3-hydroxyazetidin-1-yl)-3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;hydrochloride.

Molecular Properties

Compound Name(5R)-5-(aminomethyl)-3-[4-(3-hydroxyazetidin-1-yl)-3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;hydrochloride
PubChem CID141498343
Molecular FormulaC14H17ClF3N3O3
Molecular Weight367.76 g/mol
Exact Mass367.09
IUPAC Name(5R)-5-(aminomethyl)-3-[4-(3-hydroxyazetidin-1-yl)-3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;hydrochloride
SMILESCl.NC[C@@H]1CN(c2ccc(N3CC(O)C3)c(C(F)(F)F)c2)C(=O)O1
InChIInChI=1S/C14H16F3N3O3.ClH/c15-14(16,17)11-3-8(20-7-10(4-18)23-13(20)22)1-2-12(11)19-5-9(21)6-19;/h1-3,9-10,21H,4-7,18H2;1H/t10-;/m1./s1
InChIKeyAEBPYWKAHJRARH-HNCPQSOCSA-N
XLogP1.59
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.76
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-(aminomethyl)-3-(4-fluorophenyl)-1,3-oxazolidin-2-one;hydrochloride
CID 71779050
(5S)-5-(aminomethyl)-3-[3-fluoro-4-[(1R,5S)-6-methyl-7-oxo-3-azabicyclo[3.1.1]heptan-3-yl]phenyl]-1,3-oxazolidin-2-one
CID 11002118
5-(aminomethyl)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-1,3-oxazolidin-2-one
CID 68676117
3-(4-amino-3-fluorophenyl)-5-(aminomethyl)-1,3-oxazolidin-2-one
CID 77423554
5-(aminomethyl)-3-(3-fluoro-4-pyrrol-1-ylphenyl)-1,3-oxazolidin-2-one
CID 69406859
(5S)-5-(aminomethyl)-3-(4-hydroxyphenyl)-1,3-oxazolidin-2-one
CID 115056869
(5R)-5-(aminomethyl)-3-(3,4-dichlorophenyl)-1,3-oxazolidin-2-one
CID 42281775
(5S)-5-(aminomethyl)-3-(4-bromo-3-fluorophenyl)-1,3-oxazolidin-2-one
CID 44607680
4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorobenzamide
CID 22966198
5-(aminomethyl)-3-(3-fluoro-4-piperazin-1-ylphenyl)-1,3-oxazolidin-2-one
CID 22509418
5-(aminomethyl)-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-2-one
CID 11854192
3-(1-acetyl-2,3-dihydroindol-5-yl)-5-(aminomethyl)-1,3-oxazolidin-2-one
CID 22982594

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(aminomethyl)-3-[4-(3-hydroxyazetidin-1-yl)-3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;hydrochloride?
The IUPAC name of (5R)-5-(aminomethyl)-3-[4-(3-hydroxyazetidin-1-yl)-3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;hydrochloride (CID 141498343) is (5R)-5-(aminomethyl)-3-[4-(3-hydroxyazetidin-1-yl)-3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;hydrochloride.
What is the SMILES notation for (5R)-5-(aminomethyl)-3-[4-(3-hydroxyazetidin-1-yl)-3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;hydrochloride?
The canonical SMILES for (5R)-5-(aminomethyl)-3-[4-(3-hydroxyazetidin-1-yl)-3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;hydrochloride is Cl.NC[C@@H]1CN(c2ccc(N3CC(O)C3)c(C(F)(F)F)c2)C(=O)O1.
What is the InChIKey of (5R)-5-(aminomethyl)-3-[4-(3-hydroxyazetidin-1-yl)-3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;hydrochloride?
The InChIKey is AEBPYWKAHJRARH-HNCPQSOCSA-N. The full InChI is InChI=1S/C14H16F3N3O3.ClH/c15-14(16,17)11-3-8(20-7-10(4-18)23-13(20)22)1-2-12(11)19-5-9(21)6-19;/h1-3,9-10,21H,4-7,18H2;1H/t10-;/m1./s1.
What are the key properties of (5R)-5-(aminomethyl)-3-[4-(3-hydroxyazetidin-1-yl)-3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;hydrochloride?
(5R)-5-(aminomethyl)-3-[4-(3-hydroxyazetidin-1-yl)-3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;hydrochloride has a molecular weight of 367.76 g/mol, XLogP of 1.59, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(aminomethyl)-3-[4-(3-hydroxyazetidin-1-yl)-3-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;hydrochloride is sourced from PubChem (CID 141498343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).