4-chlorobutyl (2R)-2-methyl-3-morpholin-4-ylpropanoate

C12H22ClNO3 — CID 40543841

IUPAC4-chlorobutyl (2R)-2-methyl-3-morpholin-4-ylpropanoate
SMILESC[C@H](CN1CCOCC1)C(=O)OCCCCCl
InChIInChI=1S/C12H22ClNO3/c1-11(10-14-5-8-16-9-6-14)12(15)17-7-3-2-4-13/h11H,2-10H2,1H3/t11-/m1/s1
InChIKeyJGBXFMVZEFVIHJ-LLVKDONJSA-N
MW263.76 g/mol
LogP1.52
Rot. Bonds7

About 4-chlorobutyl (2R)-2-methyl-3-morpholin-4-ylpropanoate

4-chlorobutyl (2R)-2-methyl-3-morpholin-4-ylpropanoate (PubChem CID 40543841) has the molecular formula C12H22ClNO3 and a molecular weight of 263.76 g/mol. Its IUPAC name is 4-chlorobutyl (2R)-2-methyl-3-morpholin-4-ylpropanoate.

Molecular Properties

Compound Name4-chlorobutyl (2R)-2-methyl-3-morpholin-4-ylpropanoate
PubChem CID40543841
Molecular FormulaC12H22ClNO3
Molecular Weight263.76 g/mol
Exact Mass263.13
IUPAC Name4-chlorobutyl (2R)-2-methyl-3-morpholin-4-ylpropanoate
SMILESC[C@H](CN1CCOCC1)C(=O)OCCCCCl
InChIInChI=1S/C12H22ClNO3/c1-11(10-14-5-8-16-9-6-14)12(15)17-7-3-2-4-13/h11H,2-10H2,1H3/t11-/m1/s1
InChIKeyJGBXFMVZEFVIHJ-LLVKDONJSA-N
XLogP1.52
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.76
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethane;3-morpholin-4-ylpropyl 2-methylpropanoate
CID 172564142
2-methyl-3-morpholin-4-ylpropanoic acid;hydrochloride
CID 6603192
butyl 2-methyl-3-pyrrolidin-1-ylpropanoate
CID 139756168
(2S)-2,4-dimethyl-1-morpholin-4-ylhexan-3-one
CID 165399162
ethane;2-morpholin-4-ylethyl 2-methylpropanoate
CID 156731056
2-amino-4-methyl-1-morpholin-4-ylpentan-3-one
CID 83686496
2-(2-methyl-3-piperazin-1-ylpropanoyl)oxyethyl 2-methyl-3-piperazin-1-ylpropanoate
CID 142196227
1-O-ethyl 3-O-(7-morpholin-4-ylheptyl) 2-ethylpropanedioate
CID 67760616
(2S)-1-[(1R,5S)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-2-methyl-3-morpholin-4-ylpropan-1-one
CID 125448598
ethyl (2S)-2-amino-3-morpholin-4-ylpropanoate
CID 70159679
4-[2-methyl-3-[2-(4-morpholin-4-ylbutoxy)ethoxy]propyl]morpholine
CID 10831318
tert-butyl 4-hydroxy-2-methyl-5-morpholin-4-ylpentanoate
CID 121437761

Frequently Asked Questions

What is the IUPAC name of 4-chlorobutyl (2R)-2-methyl-3-morpholin-4-ylpropanoate?
The IUPAC name of 4-chlorobutyl (2R)-2-methyl-3-morpholin-4-ylpropanoate (CID 40543841) is 4-chlorobutyl (2R)-2-methyl-3-morpholin-4-ylpropanoate.
What is the SMILES notation for 4-chlorobutyl (2R)-2-methyl-3-morpholin-4-ylpropanoate?
The canonical SMILES for 4-chlorobutyl (2R)-2-methyl-3-morpholin-4-ylpropanoate is C[C@H](CN1CCOCC1)C(=O)OCCCCCl.
What is the InChIKey of 4-chlorobutyl (2R)-2-methyl-3-morpholin-4-ylpropanoate?
The InChIKey is JGBXFMVZEFVIHJ-LLVKDONJSA-N. The full InChI is InChI=1S/C12H22ClNO3/c1-11(10-14-5-8-16-9-6-14)12(15)17-7-3-2-4-13/h11H,2-10H2,1H3/t11-/m1/s1.
What are the key properties of 4-chlorobutyl (2R)-2-methyl-3-morpholin-4-ylpropanoate?
4-chlorobutyl (2R)-2-methyl-3-morpholin-4-ylpropanoate has a molecular weight of 263.76 g/mol, XLogP of 1.52, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorobutyl (2R)-2-methyl-3-morpholin-4-ylpropanoate is sourced from PubChem (CID 40543841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).