1-(2-propan-2-yloxyethylsulfonyl)azepane-2-carboxylic acid

C12H23NO5S — CID 79594113

IUPAC1-(2-propan-2-yloxyethylsulfonyl)azepane-2-carboxylic acid
SMILESCC(C)OCCS(=O)(=O)N1CCCCCC1C(=O)O
InChIInChI=1S/C12H23NO5S/c1-10(2)18-8-9-19(16,17)13-7-5-3-4-6-11(13)12(14)15/h10-11H,3-9H2,1-2H3,(H,14,15)
InChIKeyBOIGRPMHMPQAPR-UHFFFAOYSA-N
MW293.38 g/mol
LogP1.07
Rot. Bonds6

About 1-(2-propan-2-yloxyethylsulfonyl)azepane-2-carboxylic acid

1-(2-propan-2-yloxyethylsulfonyl)azepane-2-carboxylic acid (PubChem CID 79594113) has the molecular formula C12H23NO5S and a molecular weight of 293.38 g/mol. Its IUPAC name is 1-(2-propan-2-yloxyethylsulfonyl)azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-propan-2-yloxyethylsulfonyl)azepane-2-carboxylic acid
PubChem CID79594113
Molecular FormulaC12H23NO5S
Molecular Weight293.38 g/mol
Exact Mass293.13
IUPAC Name1-(2-propan-2-yloxyethylsulfonyl)azepane-2-carboxylic acid
SMILESCC(C)OCCS(=O)(=O)N1CCCCCC1C(=O)O
InChIInChI=1S/C12H23NO5S/c1-10(2)18-8-9-19(16,17)13-7-5-3-4-6-11(13)12(14)15/h10-11H,3-9H2,1-2H3,(H,14,15)
InChIKeyBOIGRPMHMPQAPR-UHFFFAOYSA-N
XLogP1.07
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.38
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-(2-ethoxyethylsulfonyl)piperidine-2-carboxylic acid
CID 66263402
1-[1-(2-propan-2-yloxyethylsulfonyl)azepan-2-yl]propan-2-one
CID 79593615
1-[1-(2-propan-2-yloxyethylsulfonyl)piperidin-2-yl]propan-2-ol
CID 79594908
[1-(2-propan-2-yloxyethylsulfonyl)pyrrolidin-2-yl]methanol
CID 79594903
2-(2-chloroethyl)-1-(2-propan-2-yloxyethylsulfonyl)piperidine
CID 79601215
(2R)-1-(3-methylbutylsulfonyl)pyrrolidine-2-carboxylic acid
CID 78952354
1-(2-methoxypropylsulfonyl)piperidine-2-carboxylic acid
CID 122070213
(2R)-1-(3-methoxy-3-oxopropyl)sulfonylpiperidine-2-carboxylic acid
CID 79034671
N-[[1-(2-propan-2-yloxyethylsulfonyl)piperidin-2-yl]methyl]propan-2-amine
CID 79599985
2-[1-(2-propan-2-yloxyethylsulfonyl)piperidin-2-yl]cyclopentan-1-ol
CID 79592858
(2S)-1-propylsulfonylpyrrolidine-2-carboxylic acid
CID 7131642
1-(2-propan-2-yloxyethylsulfonyl)azepane
CID 79229911

Frequently Asked Questions

What is the IUPAC name of 1-(2-propan-2-yloxyethylsulfonyl)azepane-2-carboxylic acid?
The IUPAC name of 1-(2-propan-2-yloxyethylsulfonyl)azepane-2-carboxylic acid (CID 79594113) is 1-(2-propan-2-yloxyethylsulfonyl)azepane-2-carboxylic acid.
What is the SMILES notation for 1-(2-propan-2-yloxyethylsulfonyl)azepane-2-carboxylic acid?
The canonical SMILES for 1-(2-propan-2-yloxyethylsulfonyl)azepane-2-carboxylic acid is CC(C)OCCS(=O)(=O)N1CCCCCC1C(=O)O.
What is the InChIKey of 1-(2-propan-2-yloxyethylsulfonyl)azepane-2-carboxylic acid?
The InChIKey is BOIGRPMHMPQAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO5S/c1-10(2)18-8-9-19(16,17)13-7-5-3-4-6-11(13)12(14)15/h10-11H,3-9H2,1-2H3,(H,14,15).
What are the key properties of 1-(2-propan-2-yloxyethylsulfonyl)azepane-2-carboxylic acid?
1-(2-propan-2-yloxyethylsulfonyl)azepane-2-carboxylic acid has a molecular weight of 293.38 g/mol, XLogP of 1.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-propan-2-yloxyethylsulfonyl)azepane-2-carboxylic acid is sourced from PubChem (CID 79594113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).