1-(2-methylpropoxycarbonylamino)-4-methylsulfonyloxycyclohexane-1-carboxylic acid

C13H23NO7S — CID 142785447

IUPAC1-(2-methylpropoxycarbonylamino)-4-methylsulfonyloxycyclohexane-1-carboxylic acid
SMILESCC(C)COC(=O)NC1(C(=O)O)CCC(OS(C)(=O)=O)CC1
InChIInChI=1S/C13H23NO7S/c1-9(2)8-20-12(17)14-13(11(15)16)6-4-10(5-7-13)21-22(3,18)19/h9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyVBLIWSZYKOGTPO-UHFFFAOYSA-N
MW337.39 g/mol
LogP1.11
Rot. Bonds6

About 1-(2-methylpropoxycarbonylamino)-4-methylsulfonyloxycyclohexane-1-carboxylic acid

1-(2-methylpropoxycarbonylamino)-4-methylsulfonyloxycyclohexane-1-carboxylic acid (PubChem CID 142785447) has the molecular formula C13H23NO7S and a molecular weight of 337.39 g/mol. Its IUPAC name is 1-(2-methylpropoxycarbonylamino)-4-methylsulfonyloxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-methylpropoxycarbonylamino)-4-methylsulfonyloxycyclohexane-1-carboxylic acid
PubChem CID142785447
Molecular FormulaC13H23NO7S
Molecular Weight337.39 g/mol
Exact Mass337.12
IUPAC Name1-(2-methylpropoxycarbonylamino)-4-methylsulfonyloxycyclohexane-1-carboxylic acid
SMILESCC(C)COC(=O)NC1(C(=O)O)CCC(OS(C)(=O)=O)CC1
InChIInChI=1S/C13H23NO7S/c1-9(2)8-20-12(17)14-13(11(15)16)6-4-10(5-7-13)21-22(3,18)19/h9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyVBLIWSZYKOGTPO-UHFFFAOYSA-N
XLogP1.11
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-1-(2-methylpropoxycarbonylamino)cyclohexane-1-carboxylic acid
CID 43163264
1-[(2-amino-3-methoxypropanoyl)amino]-4-methylcyclohexane-1-carboxylic acid
CID 81088836
1-(2-methylpropoxycarbonylamino)oxycyclopropane-1-carboxylic acid
CID 163240457
1-(cyclopropylamino)-3-[2-(2-methylpropoxy)ethoxy]cyclopentane-1-carboxylic acid
CID 106448884
dodecyl 1-(2-methylpropoxycarbonylamino)cyclopentane-1-carboxylate
CID 91728465
2-methylpropyl N-[1-(aminomethyl)cyclopentyl]carbamate
CID 63766538
2-methylpropyl N-hydroxycarbamate
CID 22467
1-[[(2R)-2-amino-4-methylpentanoyl]amino]-4-ethylcyclohexane-1-carboxylic acid
CID 103870909
1-(ethoxycarbonylamino)cyclohexane-1-carboxylic acid
CID 24699851
4-methyl-1-(3-methylbutanoylamino)cyclohexane-1-carboxylic acid
CID 43163143
1-(2-methoxypropanoylamino)-4-methylcyclohexane-1-carboxylic acid
CID 115910033
1-(methylamino)-3-(4-methylpentoxy)cyclopentane-1-carboxylic acid
CID 79648891

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropoxycarbonylamino)-4-methylsulfonyloxycyclohexane-1-carboxylic acid?
The IUPAC name of 1-(2-methylpropoxycarbonylamino)-4-methylsulfonyloxycyclohexane-1-carboxylic acid (CID 142785447) is 1-(2-methylpropoxycarbonylamino)-4-methylsulfonyloxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(2-methylpropoxycarbonylamino)-4-methylsulfonyloxycyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(2-methylpropoxycarbonylamino)-4-methylsulfonyloxycyclohexane-1-carboxylic acid is CC(C)COC(=O)NC1(C(=O)O)CCC(OS(C)(=O)=O)CC1.
What is the InChIKey of 1-(2-methylpropoxycarbonylamino)-4-methylsulfonyloxycyclohexane-1-carboxylic acid?
The InChIKey is VBLIWSZYKOGTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO7S/c1-9(2)8-20-12(17)14-13(11(15)16)6-4-10(5-7-13)21-22(3,18)19/h9-10H,4-8H2,1-3H3,(H,14,17)(H,15,16).
What are the key properties of 1-(2-methylpropoxycarbonylamino)-4-methylsulfonyloxycyclohexane-1-carboxylic acid?
1-(2-methylpropoxycarbonylamino)-4-methylsulfonyloxycyclohexane-1-carboxylic acid has a molecular weight of 337.39 g/mol, XLogP of 1.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropoxycarbonylamino)-4-methylsulfonyloxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 142785447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).