5-[[(1S,3R)-3-ethoxy-2,2-dimethylcyclobutyl]-methylcarbamoyl]thiophene-2-carboxylic acid

C15H21NO4S — CID 124683245

IUPAC5-[[(1S,3R)-3-ethoxy-2,2-dimethylcyclobutyl]-methylcarbamoyl]thiophene-2-carboxylic acid
SMILESCCO[C@@H]1C[C@H](N(C)C(=O)c2ccc(C(=O)O)s2)C1(C)C
InChIInChI=1S/C15H21NO4S/c1-5-20-12-8-11(15(12,2)3)16(4)13(17)9-6-7-10(21-9)14(18)19/h6-7,11-12H,5,8H2,1-4H3,(H,18,19)/t11-,12+/m0/s1
InChIKeyNZCJGEGRABRABO-NWDGAFQWSA-N
MW311.40 g/mol
LogP2.72
Rot. Bonds5

About 5-[[(1S,3R)-3-ethoxy-2,2-dimethylcyclobutyl]-methylcarbamoyl]thiophene-2-carboxylic acid

5-[[(1S,3R)-3-ethoxy-2,2-dimethylcyclobutyl]-methylcarbamoyl]thiophene-2-carboxylic acid (PubChem CID 124683245) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 5-[[(1S,3R)-3-ethoxy-2,2-dimethylcyclobutyl]-methylcarbamoyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(1S,3R)-3-ethoxy-2,2-dimethylcyclobutyl]-methylcarbamoyl]thiophene-2-carboxylic acid
PubChem CID124683245
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name5-[[(1S,3R)-3-ethoxy-2,2-dimethylcyclobutyl]-methylcarbamoyl]thiophene-2-carboxylic acid
SMILESCCO[C@@H]1C[C@H](N(C)C(=O)c2ccc(C(=O)O)s2)C1(C)C
InChIInChI=1S/C15H21NO4S/c1-5-20-12-8-11(15(12,2)3)16(4)13(17)9-6-7-10(21-9)14(18)19/h6-7,11-12H,5,8H2,1-4H3,(H,18,19)/t11-,12+/m0/s1
InChIKeyNZCJGEGRABRABO-NWDGAFQWSA-N
XLogP2.72
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[(1S,3S)-3-ethoxy-2,2-dimethylcyclobutyl]-methylcarbamoyl]thiophene-2-carboxylic acid
CID 124683947
5-[(3-ethoxy-2,2-dimethylcyclobutyl)carbamoyl]thiophene-2-carboxylic acid
CID 103790354
2-[(3-ethoxy-2,2-dimethylcyclobutyl)-methylcarbamoyl]pyridine-4-carboxylic acid
CID 122056007
3-N-(3-ethoxy-2,2-dimethylcyclobutyl)-3-N-methylbenzene-1,3-dicarboxamide
CID 119137843
N-(3-ethoxy-2,2-dimethylcyclobutyl)-2-(furan-2-yl)-N,5-dimethyl-1,3-thiazole-4-carboxamide
CID 102557927
3-amino-N-(3-ethoxy-2,2-dimethylcyclobutyl)-N-methylbutanamide;hydrochloride
CID 119799255
3-(carbamoylamino)-N-(3-ethoxy-2,2-dimethylcyclobutyl)-N-methylbenzamide
CID 119137838
N-[(1S,3S)-3-ethoxy-2,2-dimethylcyclobutyl]-2-hydroxy-N-methyl-3-nitrobenzamide
CID 99706432
2-cyclopentyl-N-(3-ethoxy-2,2-dimethylcyclobutyl)-N-methylacetamide
CID 102557925
N-(3-ethoxy-2,2-dimethylcyclobutyl)-N-methyl-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 71874470
N-[(1R,3R)-3-ethoxy-2,2-dimethylcyclobutyl]-N-methyl-1-piperidin-4-yltriazole-4-carboxamide
CID 124683338
N-[(1S,3S)-3-ethoxy-2,2-dimethylcyclobutyl]-N-methyl-3-piperidin-4-ylpropanamide
CID 124683923

Frequently Asked Questions

What is the IUPAC name of 5-[[(1S,3R)-3-ethoxy-2,2-dimethylcyclobutyl]-methylcarbamoyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[(1S,3R)-3-ethoxy-2,2-dimethylcyclobutyl]-methylcarbamoyl]thiophene-2-carboxylic acid (CID 124683245) is 5-[[(1S,3R)-3-ethoxy-2,2-dimethylcyclobutyl]-methylcarbamoyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[(1S,3R)-3-ethoxy-2,2-dimethylcyclobutyl]-methylcarbamoyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[(1S,3R)-3-ethoxy-2,2-dimethylcyclobutyl]-methylcarbamoyl]thiophene-2-carboxylic acid is CCO[C@@H]1C[C@H](N(C)C(=O)c2ccc(C(=O)O)s2)C1(C)C.
What is the InChIKey of 5-[[(1S,3R)-3-ethoxy-2,2-dimethylcyclobutyl]-methylcarbamoyl]thiophene-2-carboxylic acid?
The InChIKey is NZCJGEGRABRABO-NWDGAFQWSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-5-20-12-8-11(15(12,2)3)16(4)13(17)9-6-7-10(21-9)14(18)19/h6-7,11-12H,5,8H2,1-4H3,(H,18,19)/t11-,12+/m0/s1.
What are the key properties of 5-[[(1S,3R)-3-ethoxy-2,2-dimethylcyclobutyl]-methylcarbamoyl]thiophene-2-carboxylic acid?
5-[[(1S,3R)-3-ethoxy-2,2-dimethylcyclobutyl]-methylcarbamoyl]thiophene-2-carboxylic acid has a molecular weight of 311.40 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S,3R)-3-ethoxy-2,2-dimethylcyclobutyl]-methylcarbamoyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 124683245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).