2,2-dimethyl-1-[(3S)-3-(2-oxopropyl)morpholin-4-yl]propan-1-one

C12H21NO3 — CID 135302141

IUPAC2,2-dimethyl-1-[(3S)-3-(2-oxopropyl)morpholin-4-yl]propan-1-one
SMILESCC(=O)C[C@H]1COCCN1C(=O)C(C)(C)C
InChIInChI=1S/C12H21NO3/c1-9(14)7-10-8-16-6-5-13(10)11(15)12(2,3)4/h10H,5-8H2,1-4H3/t10-/m0/s1
InChIKeyBAGDQIRDSNBICY-JTQLQIEISA-N
MW227.30 g/mol
LogP1.24
Rot. Bonds2

About 2,2-dimethyl-1-[(3S)-3-(2-oxopropyl)morpholin-4-yl]propan-1-one

2,2-dimethyl-1-[(3S)-3-(2-oxopropyl)morpholin-4-yl]propan-1-one (PubChem CID 135302141) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 2,2-dimethyl-1-[(3S)-3-(2-oxopropyl)morpholin-4-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[(3S)-3-(2-oxopropyl)morpholin-4-yl]propan-1-one
PubChem CID135302141
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name2,2-dimethyl-1-[(3S)-3-(2-oxopropyl)morpholin-4-yl]propan-1-one
SMILESCC(=O)C[C@H]1COCCN1C(=O)C(C)(C)C
InChIInChI=1S/C12H21NO3/c1-9(14)7-10-8-16-6-5-13(10)11(15)12(2,3)4/h10H,5-8H2,1-4H3/t10-/m0/s1
InChIKeyBAGDQIRDSNBICY-JTQLQIEISA-N
XLogP1.24
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3R)-3-[(tert-butylamino)methyl]morpholin-4-yl]ethanone
CID 162424231
4-(2,2-dimethylpropanoyl)-N-methylmorpholine-3-carboxamide
CID 83105243
methyl 4-(2,2-dimethylpropanoyl)morpholine-3-carboxylate
CID 104774844
2-[4-(3,3-dimethylbutan-2-ylcarbamoyl)morpholin-3-yl]acetic acid
CID 113457970
2-amino-1-(3-ethylmorpholin-4-yl)-2-methylpentan-1-one
CID 60848587
N-cyclopropyl-4-(2,2-dimethylpropanoyl)morpholine-3-carboxamide
CID 83104501
tert-butyl (3S)-3-ethylmorpholine-4-carboxylate
CID 135215862
tert-butyl 3-[2-(chloromethoxy)-2-oxoethyl]morpholine-4-carboxylate
CID 165438860
2-hydroxy-2-methyl-1-(3-methylmorpholin-4-yl)propan-1-one
CID 103429510
3-ethylmorpholine-4-carbonyl chloride
CID 79887430
2-[(3R)-4-[(1S)-2,2-dimethylcyclopropanecarbonyl]morpholin-3-yl]acetic acid
CID 129414261
tert-butyl (3S)-3-(aminomethyl)morpholine-4-carboxylate;hydrochloride
CID 84819306

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[(3S)-3-(2-oxopropyl)morpholin-4-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[(3S)-3-(2-oxopropyl)morpholin-4-yl]propan-1-one (CID 135302141) is 2,2-dimethyl-1-[(3S)-3-(2-oxopropyl)morpholin-4-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[(3S)-3-(2-oxopropyl)morpholin-4-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[(3S)-3-(2-oxopropyl)morpholin-4-yl]propan-1-one is CC(=O)C[C@H]1COCCN1C(=O)C(C)(C)C.
What is the InChIKey of 2,2-dimethyl-1-[(3S)-3-(2-oxopropyl)morpholin-4-yl]propan-1-one?
The InChIKey is BAGDQIRDSNBICY-JTQLQIEISA-N. The full InChI is InChI=1S/C12H21NO3/c1-9(14)7-10-8-16-6-5-13(10)11(15)12(2,3)4/h10H,5-8H2,1-4H3/t10-/m0/s1.
What are the key properties of 2,2-dimethyl-1-[(3S)-3-(2-oxopropyl)morpholin-4-yl]propan-1-one?
2,2-dimethyl-1-[(3S)-3-(2-oxopropyl)morpholin-4-yl]propan-1-one has a molecular weight of 227.30 g/mol, XLogP of 1.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[(3S)-3-(2-oxopropyl)morpholin-4-yl]propan-1-one is sourced from PubChem (CID 135302141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).