butyl 2-(3-methylsulfonyloxypropyl)morpholine-4-carboxylate

C13H25NO6S — CID 131988933

IUPACbutyl 2-(3-methylsulfonyloxypropyl)morpholine-4-carboxylate
SMILESCCCCOC(=O)N1CCOC(CCCOS(C)(=O)=O)C1
InChIInChI=1S/C13H25NO6S/c1-3-4-8-19-13(15)14-7-10-18-12(11-14)6-5-9-20-21(2,16)17/h12H,3-11H2,1-2H3
InChIKeyMURDBAUKKXGHCC-UHFFFAOYSA-N
MW323.41 g/mol
LogP1.38
Rot. Bonds8

About butyl 2-(3-methylsulfonyloxypropyl)morpholine-4-carboxylate

butyl 2-(3-methylsulfonyloxypropyl)morpholine-4-carboxylate (PubChem CID 131988933) has the molecular formula C13H25NO6S and a molecular weight of 323.41 g/mol. Its IUPAC name is butyl 2-(3-methylsulfonyloxypropyl)morpholine-4-carboxylate.

Molecular Properties

Compound Namebutyl 2-(3-methylsulfonyloxypropyl)morpholine-4-carboxylate
PubChem CID131988933
Molecular FormulaC13H25NO6S
Molecular Weight323.41 g/mol
Exact Mass323.14
IUPAC Namebutyl 2-(3-methylsulfonyloxypropyl)morpholine-4-carboxylate
SMILESCCCCOC(=O)N1CCOC(CCCOS(C)(=O)=O)C1
InChIInChI=1S/C13H25NO6S/c1-3-4-8-19-13(15)14-7-10-18-12(11-14)6-5-9-20-21(2,16)17/h12H,3-11H2,1-2H3
InChIKeyMURDBAUKKXGHCC-UHFFFAOYSA-N
XLogP1.38
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

1-[(2S)-2-butylmorpholin-4-yl]ethanone
CID 155354328
butyl 3-aminoazetidine-1-carboxylate
CID 68600726
butyl aziridine-1-carboxylate
CID 12641
butyl 3-(hydroxymethyl)azetidine-1-carboxylate
CID 69261484
1-(2-propylmorpholin-4-yl)ethanone
CID 89170982
butyl 4-(morpholine-4-carbonyl)piperazine-1-carboxylate
CID 67764639
butyl (3S)-3-(hydroxymethyl)piperidine-1-carboxylate
CID 95473768
butyl (3S)-3-(3-hydroxypropyl)piperidine-1-carboxylate
CID 67695311
butyl (2R)-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 164522994
2-propylmorpholine-4-carbonyl chloride
CID 141381731
prop-2-enyl 2-(hydroxymethyl)morpholine-4-carboxylate
CID 81209419
butyl 2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine-6-carboxylate
CID 118142587

Frequently Asked Questions

What is the IUPAC name of butyl 2-(3-methylsulfonyloxypropyl)morpholine-4-carboxylate?
The IUPAC name of butyl 2-(3-methylsulfonyloxypropyl)morpholine-4-carboxylate (CID 131988933) is butyl 2-(3-methylsulfonyloxypropyl)morpholine-4-carboxylate.
What is the SMILES notation for butyl 2-(3-methylsulfonyloxypropyl)morpholine-4-carboxylate?
The canonical SMILES for butyl 2-(3-methylsulfonyloxypropyl)morpholine-4-carboxylate is CCCCOC(=O)N1CCOC(CCCOS(C)(=O)=O)C1.
What is the InChIKey of butyl 2-(3-methylsulfonyloxypropyl)morpholine-4-carboxylate?
The InChIKey is MURDBAUKKXGHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO6S/c1-3-4-8-19-13(15)14-7-10-18-12(11-14)6-5-9-20-21(2,16)17/h12H,3-11H2,1-2H3.
What are the key properties of butyl 2-(3-methylsulfonyloxypropyl)morpholine-4-carboxylate?
butyl 2-(3-methylsulfonyloxypropyl)morpholine-4-carboxylate has a molecular weight of 323.41 g/mol, XLogP of 1.38, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(3-methylsulfonyloxypropyl)morpholine-4-carboxylate is sourced from PubChem (CID 131988933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).