3-[[(3-hydroxy-2,2-dimethylcyclobutyl)amino]methyl]thiophene-2-carboxylic acid

C12H17NO3S — CID 103267220

IUPAC3-[[(3-hydroxy-2,2-dimethylcyclobutyl)amino]methyl]thiophene-2-carboxylic acid
SMILESCC1(C)C(O)CC1NCc1ccsc1C(=O)O
InChIInChI=1S/C12H17NO3S/c1-12(2)8(5-9(12)14)13-6-7-3-4-17-10(7)11(15)16/h3-4,8-9,13-14H,5-6H2,1-2H3,(H,15,16)
InChIKeyUNRJRGAAKVQSAD-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.70
Rot. Bonds4

About 3-[[(3-hydroxy-2,2-dimethylcyclobutyl)amino]methyl]thiophene-2-carboxylic acid

3-[[(3-hydroxy-2,2-dimethylcyclobutyl)amino]methyl]thiophene-2-carboxylic acid (PubChem CID 103267220) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is 3-[[(3-hydroxy-2,2-dimethylcyclobutyl)amino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[(3-hydroxy-2,2-dimethylcyclobutyl)amino]methyl]thiophene-2-carboxylic acid
PubChem CID103267220
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name3-[[(3-hydroxy-2,2-dimethylcyclobutyl)amino]methyl]thiophene-2-carboxylic acid
SMILESCC1(C)C(O)CC1NCc1ccsc1C(=O)O
InChIInChI=1S/C12H17NO3S/c1-12(2)8(5-9(12)14)13-6-7-3-4-17-10(7)11(15)16/h3-4,8-9,13-14H,5-6H2,1-2H3,(H,15,16)
InChIKeyUNRJRGAAKVQSAD-UHFFFAOYSA-N
XLogP1.70
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(3-hydroxy-2,2-dimethylcyclobutyl)amino]methyl]furan-2-carboxylic acid
CID 103267206
3-[(cyclohexylamino)methyl]thiophene-2-carboxylic acid
CID 103230831
3-[[(2-phenylcyclopropyl)amino]methyl]thiophene-2-carboxylic acid
CID 103244644
2,2-dimethyl-3-(thiophen-3-ylmethylamino)cyclobutan-1-ol
CID 112634022
3-amino-N-(3-hydroxy-2,2-dimethylcyclobutyl)thiophene-2-carboxamide
CID 114628267
3-[(2,4-dimethylphenyl)methylamino]-2,2-dimethylcyclobutan-1-ol
CID 113357530
N-(3-hydroxy-2,2-dimethylcyclobutyl)-3-phenylthiophene-2-carboxamide
CID 114631082
3-[(2-cyclopropylphenyl)methylamino]-2,2-dimethylcyclobutan-1-ol
CID 114629076
4-fluoro-3-[[(3-hydroxy-2,2-dimethylcyclobutyl)amino]methyl]benzamide
CID 114629521
3-[[(2-methoxycyclopentyl)amino]methyl]thiophene-2-carboxylic acid
CID 103248534
2-[(3-hydroxy-2,2-dimethylcyclobutyl)carbamoylamino]thiophene-3-carboxylic acid
CID 114630339
ethane;3-ethylthiophene-2-carboxylic acid
CID 142472678

Frequently Asked Questions

What is the IUPAC name of 3-[[(3-hydroxy-2,2-dimethylcyclobutyl)amino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[[(3-hydroxy-2,2-dimethylcyclobutyl)amino]methyl]thiophene-2-carboxylic acid (CID 103267220) is 3-[[(3-hydroxy-2,2-dimethylcyclobutyl)amino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[(3-hydroxy-2,2-dimethylcyclobutyl)amino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[(3-hydroxy-2,2-dimethylcyclobutyl)amino]methyl]thiophene-2-carboxylic acid is CC1(C)C(O)CC1NCc1ccsc1C(=O)O.
What is the InChIKey of 3-[[(3-hydroxy-2,2-dimethylcyclobutyl)amino]methyl]thiophene-2-carboxylic acid?
The InChIKey is UNRJRGAAKVQSAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-12(2)8(5-9(12)14)13-6-7-3-4-17-10(7)11(15)16/h3-4,8-9,13-14H,5-6H2,1-2H3,(H,15,16).
What are the key properties of 3-[[(3-hydroxy-2,2-dimethylcyclobutyl)amino]methyl]thiophene-2-carboxylic acid?
3-[[(3-hydroxy-2,2-dimethylcyclobutyl)amino]methyl]thiophene-2-carboxylic acid has a molecular weight of 255.34 g/mol, XLogP of 1.70, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3-hydroxy-2,2-dimethylcyclobutyl)amino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 103267220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).