methyl 4-(3,3-dimethylbutylsulfonyl)morpholine-2-carboxylate

C12H23NO5S — CID 113235493

IUPACmethyl 4-(3,3-dimethylbutylsulfonyl)morpholine-2-carboxylate
SMILESCOC(=O)C1CN(S(=O)(=O)CCC(C)(C)C)CCO1
InChIInChI=1S/C12H23NO5S/c1-12(2,3)5-8-19(15,16)13-6-7-18-10(9-13)11(14)17-4/h10H,5-9H2,1-4H3
InChIKeyQEMMBTPZWIREJM-UHFFFAOYSA-N
MW293.38 g/mol
LogP0.63
Rot. Bonds4

About methyl 4-(3,3-dimethylbutylsulfonyl)morpholine-2-carboxylate

methyl 4-(3,3-dimethylbutylsulfonyl)morpholine-2-carboxylate (PubChem CID 113235493) has the molecular formula C12H23NO5S and a molecular weight of 293.38 g/mol. Its IUPAC name is methyl 4-(3,3-dimethylbutylsulfonyl)morpholine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3,3-dimethylbutylsulfonyl)morpholine-2-carboxylate
PubChem CID113235493
Molecular FormulaC12H23NO5S
Molecular Weight293.38 g/mol
Exact Mass293.13
IUPAC Namemethyl 4-(3,3-dimethylbutylsulfonyl)morpholine-2-carboxylate
SMILESCOC(=O)C1CN(S(=O)(=O)CCC(C)(C)C)CCO1
InChIInChI=1S/C12H23NO5S/c1-12(2,3)5-8-19(15,16)13-6-7-18-10(9-13)11(14)17-4/h10H,5-9H2,1-4H3
InChIKeyQEMMBTPZWIREJM-UHFFFAOYSA-N
XLogP0.63
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.38
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(4,4,4-trifluorobutylsulfonyl)morpholine-2-carboxylate
CID 83058661
methyl 4-butylsulfonylmorpholine-2-carboxylate
CID 78927085
methyl 4-(2-methoxy-2-oxoethyl)sulfonylmorpholine-2-carboxylate
CID 78996026
methyl 4-(2-pyridin-2-ylethylsulfonyl)morpholine-2-carboxylate
CID 78926034
2-(bromomethyl)-4-(3,3-dimethylbutylsulfonyl)morpholine
CID 103521773
methyl 4-(3,5-dimethylphenyl)sulfonylmorpholine-2-carboxylate
CID 115536259
methyl 3-(2-carbamothioylmorpholin-4-yl)sulfonylpropanoate
CID 79680830
methyl (2R)-4-(4-methylphenyl)sulfonylmorpholine-2-carboxylate
CID 171059500
methyl 4-(1,1-dioxothian-4-yl)sulfonylmorpholine-2-carboxylate
CID 78926078
methyl 4-[2-(tert-butylamino)-2-oxoethyl]morpholine-2-carboxylate
CID 78926407
methyl 4-(2-carbamothioylmorpholin-4-yl)sulfonylbutanoate
CID 79675025
4-(4,4,4-trifluorobutylsulfonyl)morpholine-2-carboxylic acid
CID 83067729

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,3-dimethylbutylsulfonyl)morpholine-2-carboxylate?
The IUPAC name of methyl 4-(3,3-dimethylbutylsulfonyl)morpholine-2-carboxylate (CID 113235493) is methyl 4-(3,3-dimethylbutylsulfonyl)morpholine-2-carboxylate.
What is the SMILES notation for methyl 4-(3,3-dimethylbutylsulfonyl)morpholine-2-carboxylate?
The canonical SMILES for methyl 4-(3,3-dimethylbutylsulfonyl)morpholine-2-carboxylate is COC(=O)C1CN(S(=O)(=O)CCC(C)(C)C)CCO1.
What is the InChIKey of methyl 4-(3,3-dimethylbutylsulfonyl)morpholine-2-carboxylate?
The InChIKey is QEMMBTPZWIREJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO5S/c1-12(2,3)5-8-19(15,16)13-6-7-18-10(9-13)11(14)17-4/h10H,5-9H2,1-4H3.
What are the key properties of methyl 4-(3,3-dimethylbutylsulfonyl)morpholine-2-carboxylate?
methyl 4-(3,3-dimethylbutylsulfonyl)morpholine-2-carboxylate has a molecular weight of 293.38 g/mol, XLogP of 0.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,3-dimethylbutylsulfonyl)morpholine-2-carboxylate is sourced from PubChem (CID 113235493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).