(3S)-1-(5-ethylthiophene-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid

C13H17NO3S — CID 95020288

IUPAC(3S)-1-(5-ethylthiophene-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCCc1ccc(C(=O)N2CC[C@](C)(C(=O)O)C2)s1
InChIInChI=1S/C13H17NO3S/c1-3-9-4-5-10(18-9)11(15)14-7-6-13(2,8-14)12(16)17/h4-5H,3,6-8H2,1-2H3,(H,16,17)/t13-/m0/s1
InChIKeyMKBMDSAAUPEJMX-ZDUSSCGKSA-N
MW267.35 g/mol
LogP2.25
Rot. Bonds3

About (3S)-1-(5-ethylthiophene-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid

(3S)-1-(5-ethylthiophene-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 95020288) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is (3S)-1-(5-ethylthiophene-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(5-ethylthiophene-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
PubChem CID95020288
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name(3S)-1-(5-ethylthiophene-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCCc1ccc(C(=O)N2CC[C@](C)(C(=O)O)C2)s1
InChIInChI=1S/C13H17NO3S/c1-3-9-4-5-10(18-9)11(15)14-7-6-13(2,8-14)12(16)17/h4-5H,3,6-8H2,1-2H3,(H,16,17)/t13-/m0/s1
InChIKeyMKBMDSAAUPEJMX-ZDUSSCGKSA-N
XLogP2.25
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-ethylthiophene-2-carbonyl)-3-methylpiperidine-3-carboxylic acid
CID 63133849
1-(5-ethylthiophene-2-carbonyl)-4-methylpiperidine-4-carbothioamide
CID 107160923
(3S)-1-(2-ethyl-1,3-thiazole-5-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 124684594
(5-ethylthiophen-2-yl)-[(3S)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]methanone
CID 133119695
3-methyl-1-(5-methylthiophene-2-carbonyl)piperidine-3-carboxylic acid
CID 55164526
1-(4-ethylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 55164202
3-methyl-1-(2-propyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 119256229
1-[(5-methoxycarbonylthiophen-2-yl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122124215
4-(5-ethylthiophene-2-carbonyl)piperazine-2,6-dione
CID 66085509
1-(5-ethylthiophene-2-carbonyl)piperidine-3-carboxylic acid
CID 43355865
1-(5-ethyl-3-methylfuran-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 126790611
1-[5-(4-ethylphenyl)furan-2-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119256824

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(5-ethylthiophene-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(5-ethylthiophene-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid (CID 95020288) is (3S)-1-(5-ethylthiophene-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(5-ethylthiophene-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(5-ethylthiophene-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid is CCc1ccc(C(=O)N2CC[C@](C)(C(=O)O)C2)s1.
What is the InChIKey of (3S)-1-(5-ethylthiophene-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is MKBMDSAAUPEJMX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-3-9-4-5-10(18-9)11(15)14-7-6-13(2,8-14)12(16)17/h4-5H,3,6-8H2,1-2H3,(H,16,17)/t13-/m0/s1.
What are the key properties of (3S)-1-(5-ethylthiophene-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid?
(3S)-1-(5-ethylthiophene-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 267.35 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(5-ethylthiophene-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 95020288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).