(3S,4S)-1-(5-methylthiophene-3-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid

C14H19NO3S — CID 72888623

IUPAC(3S,4S)-1-(5-methylthiophene-3-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCc1cc(C(=O)N2C[C@@H](C(=O)O)[C@H](C(C)C)C2)cs1
InChIInChI=1S/C14H19NO3S/c1-8(2)11-5-15(6-12(11)14(17)18)13(16)10-4-9(3)19-7-10/h4,7-8,11-12H,5-6H2,1-3H3,(H,17,18)/t11-,12+/m0/s1
InChIKeyPBEYHFXCWQFUBL-NWDGAFQWSA-N
MW281.38 g/mol
LogP2.49
Rot. Bonds3

About (3S,4S)-1-(5-methylthiophene-3-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid

(3S,4S)-1-(5-methylthiophene-3-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid (PubChem CID 72888623) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is (3S,4S)-1-(5-methylthiophene-3-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(5-methylthiophene-3-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid
PubChem CID72888623
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name(3S,4S)-1-(5-methylthiophene-3-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCc1cc(C(=O)N2C[C@@H](C(=O)O)[C@H](C(C)C)C2)cs1
InChIInChI=1S/C14H19NO3S/c1-8(2)11-5-15(6-12(11)14(17)18)13(16)10-4-9(3)19-7-10/h4,7-8,11-12H,5-6H2,1-3H3,(H,17,18)/t11-,12+/m0/s1
InChIKeyPBEYHFXCWQFUBL-NWDGAFQWSA-N
XLogP2.49
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-Oxo-1-(2-thienylmethyl)pyrrolidine-3-carboxylic acid
CID 614397
3-Methyl-1-(3-methylthiophene-2-carbonyl)piperidine-3-carboxylic acid
CID 46944072
3-[(5-Methylthiophen-3-yl)formamido]propanoic acid
CID 173207395
(3S*,4S*)-4-isopropyl-1-[(3-methyl-2-thienyl)carbonyl]-3-pyrrolidinecarboxylic acid
CID 72856093
(3S*,4S*)-4-isopropyl-1-(3-thienylcarbonyl)-3-pyrrolidinecarboxylic acid
CID 72858252
(3R*,4S*)-4-isopropyl-N,N-dimethyl-1-[(5-methyl-3-thienyl)carbonyl]-3-pyrrolidinamine
CID 72918126
1-(Thiophene-2-carbonyl)-piperidine-4-carboxylic acid
CID 760311
N-ethyl-N-(thiophene-2-carbonyl)-beta-alanine
CID 61008719
8-[(5-Acetyl-3-thienyl)methyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 72899701
{(3R*,4R*)-4-[(dimethylamino)methyl]-1-[(5-methyl-3-thienyl)carbonyl]-3-pyrrolidinyl}methanol
CID 72919065
(3R,4S)-4-(4-fluorophenyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 16668527
[(3S)-3-hydroxypyrrolidin-1-yl]-(5-propan-2-ylthiophen-3-yl)methanone
CID 28333833

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(5-methylthiophene-3-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(5-methylthiophene-3-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid (CID 72888623) is (3S,4S)-1-(5-methylthiophene-3-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(5-methylthiophene-3-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(5-methylthiophene-3-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid is Cc1cc(C(=O)N2C[C@@H](C(=O)O)[C@H](C(C)C)C2)cs1.
What is the InChIKey of (3S,4S)-1-(5-methylthiophene-3-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid?
The InChIKey is PBEYHFXCWQFUBL-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-8(2)11-5-15(6-12(11)14(17)18)13(16)10-4-9(3)19-7-10/h4,7-8,11-12H,5-6H2,1-3H3,(H,17,18)/t11-,12+/m0/s1.
What are the key properties of (3S,4S)-1-(5-methylthiophene-3-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-(5-methylthiophene-3-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid has a molecular weight of 281.38 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(5-methylthiophene-3-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 72888623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).