(2S)-2-amino-1-[(2R)-2-(3-chloro-4-fluorophenyl)morpholin-4-yl]-3,3-dimethylbutan-1-one

C16H22ClFN2O2 — CID 99849922

IUPAC(2S)-2-amino-1-[(2R)-2-(3-chloro-4-fluorophenyl)morpholin-4-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)[C@H](N)C(=O)N1CCO[C@H](c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C16H22ClFN2O2/c1-16(2,3)14(19)15(21)20-6-7-22-13(9-20)10-4-5-12(18)11(17)8-10/h4-5,8,13-14H,6-7,9,19H2,1-3H3/t13-,14+/m0/s1
InChIKeyYEOLRONMJRGIAS-UONOGXRCSA-N
MW328.82 g/mol
LogP2.75
Rot. Bonds2

About (2S)-2-amino-1-[(2R)-2-(3-chloro-4-fluorophenyl)morpholin-4-yl]-3,3-dimethylbutan-1-one

(2S)-2-amino-1-[(2R)-2-(3-chloro-4-fluorophenyl)morpholin-4-yl]-3,3-dimethylbutan-1-one (PubChem CID 99849922) has the molecular formula C16H22ClFN2O2 and a molecular weight of 328.82 g/mol. Its IUPAC name is (2S)-2-amino-1-[(2R)-2-(3-chloro-4-fluorophenyl)morpholin-4-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[(2R)-2-(3-chloro-4-fluorophenyl)morpholin-4-yl]-3,3-dimethylbutan-1-one
PubChem CID99849922
Molecular FormulaC16H22ClFN2O2
Molecular Weight328.82 g/mol
Exact Mass328.14
IUPAC Name(2S)-2-amino-1-[(2R)-2-(3-chloro-4-fluorophenyl)morpholin-4-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)[C@H](N)C(=O)N1CCO[C@H](c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C16H22ClFN2O2/c1-16(2,3)14(19)15(21)20-6-7-22-13(9-20)10-4-5-12(18)11(17)8-10/h4-5,8,13-14H,6-7,9,19H2,1-3H3/t13-,14+/m0/s1
InChIKeyYEOLRONMJRGIAS-UONOGXRCSA-N
XLogP2.75
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.82
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-2-amino-1-[(2R)-2-(3-chloro-4-fluorophenyl)morpholin-4-yl]-3,3-dimethylbutan-1-one with MolForge

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Related Compounds

2-amino-1-[2-(3-chloro-4-fluorophenyl)morpholin-4-yl]-2-(4-methylphenyl)ethanone
CID 120668188
2-amino-1-[2-(3-chloro-4-fluorophenyl)morpholin-4-yl]ethanone;hydrochloride
CID 119315238
3-amino-1-[2-(3-chloro-4-fluorophenyl)morpholin-4-yl]propan-1-one;hydrochloride
CID 119315236
(3-aminopyrazin-2-yl)-[2-(3-chloro-4-fluorophenyl)morpholin-4-yl]methanone
CID 119110800
[2-(3-chloro-4-fluorophenyl)morpholin-4-yl]-(2-hydroxycyclopentyl)methanone
CID 110015623
5-[2-(3-chloro-4-fluorophenyl)morpholine-4-carbonyl]thiophene-2-carboxylic acid
CID 119183890
1-[2-(3-chloro-4-fluorophenyl)morpholin-4-yl]-2-(1-hydroxycyclohexyl)ethanone
CID 119042146
[2-(3-chloro-4-fluorophenyl)morpholin-4-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
CID 146123039
[2-(3-chloro-4-fluorophenyl)morpholin-4-yl]-morpholin-2-ylmethanone;hydrochloride
CID 119769231
2-amino-1-[2-(3,4-difluorophenyl)morpholin-4-yl]-2-(4-methylphenyl)ethanone
CID 120668196
2-amino-1-[2-(3,4-dichlorophenyl)morpholin-4-yl]-3-methoxypropan-1-one
CID 120988781
(2S)-2-amino-1-[2-(4-chlorophenyl)morpholin-4-yl]pentan-1-one
CID 107569033

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[(2R)-2-(3-chloro-4-fluorophenyl)morpholin-4-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of (2S)-2-amino-1-[(2R)-2-(3-chloro-4-fluorophenyl)morpholin-4-yl]-3,3-dimethylbutan-1-one (CID 99849922) is (2S)-2-amino-1-[(2R)-2-(3-chloro-4-fluorophenyl)morpholin-4-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[(2R)-2-(3-chloro-4-fluorophenyl)morpholin-4-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for (2S)-2-amino-1-[(2R)-2-(3-chloro-4-fluorophenyl)morpholin-4-yl]-3,3-dimethylbutan-1-one is CC(C)(C)[C@H](N)C(=O)N1CCO[C@H](c2ccc(F)c(Cl)c2)C1.
What is the InChIKey of (2S)-2-amino-1-[(2R)-2-(3-chloro-4-fluorophenyl)morpholin-4-yl]-3,3-dimethylbutan-1-one?
The InChIKey is YEOLRONMJRGIAS-UONOGXRCSA-N. The full InChI is InChI=1S/C16H22ClFN2O2/c1-16(2,3)14(19)15(21)20-6-7-22-13(9-20)10-4-5-12(18)11(17)8-10/h4-5,8,13-14H,6-7,9,19H2,1-3H3/t13-,14+/m0/s1.
What are the key properties of (2S)-2-amino-1-[(2R)-2-(3-chloro-4-fluorophenyl)morpholin-4-yl]-3,3-dimethylbutan-1-one?
(2S)-2-amino-1-[(2R)-2-(3-chloro-4-fluorophenyl)morpholin-4-yl]-3,3-dimethylbutan-1-one has a molecular weight of 328.82 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[(2R)-2-(3-chloro-4-fluorophenyl)morpholin-4-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 99849922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).