2-[ethyl(1-ethylsulfonylpropan-2-yl)carbamoyl]cyclobutane-1-carboxylic acid

C13H23NO5S — CID 120976163

IUPAC2-[ethyl(1-ethylsulfonylpropan-2-yl)carbamoyl]cyclobutane-1-carboxylic acid
SMILESCCN(C(=O)C1CCC1C(=O)O)C(C)CS(=O)(=O)CC
InChIInChI=1S/C13H23NO5S/c1-4-14(9(3)8-20(18,19)5-2)12(15)10-6-7-11(10)13(16)17/h9-11H,4-8H2,1-3H3,(H,16,17)
InChIKeyWVYRRECOUXYKAG-UHFFFAOYSA-N
MW305.40 g/mol
LogP0.77
Rot. Bonds7

About 2-[ethyl(1-ethylsulfonylpropan-2-yl)carbamoyl]cyclobutane-1-carboxylic acid

2-[ethyl(1-ethylsulfonylpropan-2-yl)carbamoyl]cyclobutane-1-carboxylic acid (PubChem CID 120976163) has the molecular formula C13H23NO5S and a molecular weight of 305.40 g/mol. Its IUPAC name is 2-[ethyl(1-ethylsulfonylpropan-2-yl)carbamoyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2-[ethyl(1-ethylsulfonylpropan-2-yl)carbamoyl]cyclobutane-1-carboxylic acid
PubChem CID120976163
Molecular FormulaC13H23NO5S
Molecular Weight305.40 g/mol
Exact Mass305.13
IUPAC Name2-[ethyl(1-ethylsulfonylpropan-2-yl)carbamoyl]cyclobutane-1-carboxylic acid
SMILESCCN(C(=O)C1CCC1C(=O)O)C(C)CS(=O)(=O)CC
InChIInChI=1S/C13H23NO5S/c1-4-14(9(3)8-20(18,19)5-2)12(15)10-6-7-11(10)13(16)17/h9-11H,4-8H2,1-3H3,(H,16,17)
InChIKeyWVYRRECOUXYKAG-UHFFFAOYSA-N
XLogP0.77
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[ethyl(1-ethylsulfonylpropan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 120673659
cis-(1S,2R)-2-[ethyl(propan-2-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 93311627
N-ethyl-N-(1-ethylsulfonylpropan-2-yl)piperidine-4-carboxamide
CID 119325090
2-[pentan-2-yl(pentyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 120975571
3-[butan-2-yl(ethyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103549713
2-[1-(dimethylamino)propan-2-yl-ethylcarbamoyl]-4-methylcyclopentane-1-carboxylic acid
CID 103187928
2-[di(propan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 3791717
2-[propan-2-yl(prop-2-enyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103978411
cis-(1S,2R)-2-[3-hydroxypropyl(propan-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 93469209
2-[2-methylpropyl(pentan-3-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 79490717
2-amino-N-ethyl-N-propan-2-ylcyclopentane-1-carboxamide
CID 64824092
cis-(1R,2S)-2-[bis(2-methylpropyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 847386

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl(1-ethylsulfonylpropan-2-yl)carbamoyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 2-[ethyl(1-ethylsulfonylpropan-2-yl)carbamoyl]cyclobutane-1-carboxylic acid (CID 120976163) is 2-[ethyl(1-ethylsulfonylpropan-2-yl)carbamoyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 2-[ethyl(1-ethylsulfonylpropan-2-yl)carbamoyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 2-[ethyl(1-ethylsulfonylpropan-2-yl)carbamoyl]cyclobutane-1-carboxylic acid is CCN(C(=O)C1CCC1C(=O)O)C(C)CS(=O)(=O)CC.
What is the InChIKey of 2-[ethyl(1-ethylsulfonylpropan-2-yl)carbamoyl]cyclobutane-1-carboxylic acid?
The InChIKey is WVYRRECOUXYKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO5S/c1-4-14(9(3)8-20(18,19)5-2)12(15)10-6-7-11(10)13(16)17/h9-11H,4-8H2,1-3H3,(H,16,17).
What are the key properties of 2-[ethyl(1-ethylsulfonylpropan-2-yl)carbamoyl]cyclobutane-1-carboxylic acid?
2-[ethyl(1-ethylsulfonylpropan-2-yl)carbamoyl]cyclobutane-1-carboxylic acid has a molecular weight of 305.40 g/mol, XLogP of 0.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl(1-ethylsulfonylpropan-2-yl)carbamoyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 120976163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).