2-methyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]thiophene-3-carboxylic acid

C15H21NO4S — CID 67291340

IUPAC2-methyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]thiophene-3-carboxylic acid
SMILESCc1sc(C2CCCN2C(=O)OC(C)(C)C)cc1C(=O)O
InChIInChI=1S/C15H21NO4S/c1-9-10(13(17)18)8-12(21-9)11-6-5-7-16(11)14(19)20-15(2,3)4/h8,11H,5-7H2,1-4H3,(H,17,18)
InChIKeySPQFQYYHVTVNTN-UHFFFAOYSA-N
MW311.40 g/mol
LogP3.83
Rot. Bonds2

About 2-methyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]thiophene-3-carboxylic acid

2-methyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]thiophene-3-carboxylic acid (PubChem CID 67291340) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 2-methyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]thiophene-3-carboxylic acid
PubChem CID67291340
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name2-methyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]thiophene-3-carboxylic acid
SMILESCc1sc(C2CCCN2C(=O)OC(C)(C)C)cc1C(=O)O
InChIInChI=1S/C15H21NO4S/c1-9-10(13(17)18)8-12(21-9)11-6-5-7-16(11)14(19)20-15(2,3)4/h8,11H,5-7H2,1-4H3,(H,17,18)
InChIKeySPQFQYYHVTVNTN-UHFFFAOYSA-N
XLogP3.83
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S)-2-(3-methyl-1,2-thiazol-5-yl)pyrrolidine-1-carboxylate
CID 10084409
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
CID 86309421
tert-butyl (2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 101323143
tert-butyl 2-(2-methylphenyl)pyrrolidine-1-carboxylate;ethane
CID 144843357
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
CID 45073984
tert-butyl 2-(5-amino-1,3,4-thiadiazol-2-yl)pyrrolidine-1-carboxylate
CID 139893826
tert-butyl 2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]pyrrolidine-1-carboxylate
CID 172644306
5-methyl-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-oxazole-4-carboxylic acid
CID 10851449
4-[4-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]benzoic acid
CID 124941221
tert-butyl 2-(5,6-dihydro-4H-1,3-thiazin-2-yl)pyrrolidine-1-carboxylate
CID 102455285
tert-butyl 2-(4-bromo-3-methylphenyl)pyrrolidine-1-carboxylate
CID 53419960

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]thiophene-3-carboxylic acid?
The IUPAC name of 2-methyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]thiophene-3-carboxylic acid (CID 67291340) is 2-methyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-methyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]thiophene-3-carboxylic acid?
The canonical SMILES for 2-methyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]thiophene-3-carboxylic acid is Cc1sc(C2CCCN2C(=O)OC(C)(C)C)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]thiophene-3-carboxylic acid?
The InChIKey is SPQFQYYHVTVNTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-9-10(13(17)18)8-12(21-9)11-6-5-7-16(11)14(19)20-15(2,3)4/h8,11H,5-7H2,1-4H3,(H,17,18).
What are the key properties of 2-methyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]thiophene-3-carboxylic acid?
2-methyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]thiophene-3-carboxylic acid has a molecular weight of 311.40 g/mol, XLogP of 3.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]thiophene-3-carboxylic acid is sourced from PubChem (CID 67291340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).