(3S,4S)-1-[5-(methoxymethyl)thiophene-2-carbonyl]-4-propylpyrrolidine-3-carboxylic acid

C15H21NO4S — CID 72839550

IUPAC(3S,4S)-1-[5-(methoxymethyl)thiophene-2-carbonyl]-4-propylpyrrolidine-3-carboxylic acid
SMILESCCC[C@@H]1CN(C(=O)c2ccc(COC)s2)C[C@H]1C(=O)O
InChIInChI=1S/C15H21NO4S/c1-3-4-10-7-16(8-12(10)15(18)19)14(17)13-6-5-11(21-13)9-20-2/h5-6,10,12H,3-4,7-9H2,1-2H3,(H,18,19)/t10-,12-/m1/s1
InChIKeyHHCRBZBNCZAYAK-ZYHUDNBSSA-N
MW311.40 g/mol
LogP2.47
Rot. Bonds6

About (3S,4S)-1-[5-(methoxymethyl)thiophene-2-carbonyl]-4-propylpyrrolidine-3-carboxylic acid

(3S,4S)-1-[5-(methoxymethyl)thiophene-2-carbonyl]-4-propylpyrrolidine-3-carboxylic acid (PubChem CID 72839550) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is (3S,4S)-1-[5-(methoxymethyl)thiophene-2-carbonyl]-4-propylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[5-(methoxymethyl)thiophene-2-carbonyl]-4-propylpyrrolidine-3-carboxylic acid
PubChem CID72839550
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name(3S,4S)-1-[5-(methoxymethyl)thiophene-2-carbonyl]-4-propylpyrrolidine-3-carboxylic acid
SMILESCCC[C@@H]1CN(C(=O)c2ccc(COC)s2)C[C@H]1C(=O)O
InChIInChI=1S/C15H21NO4S/c1-3-4-10-7-16(8-12(10)15(18)19)14(17)13-6-5-11(21-13)9-20-2/h5-6,10,12H,3-4,7-9H2,1-2H3,(H,18,19)/t10-,12-/m1/s1
InChIKeyHHCRBZBNCZAYAK-ZYHUDNBSSA-N
XLogP2.47
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[5-(methoxymethyl)thiophene-2-carbonyl]-4-propylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[5-(methoxymethyl)thiophene-2-carbonyl]-4-propylpyrrolidine-3-carboxylic acid (CID 72839550) is (3S,4S)-1-[5-(methoxymethyl)thiophene-2-carbonyl]-4-propylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[5-(methoxymethyl)thiophene-2-carbonyl]-4-propylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[5-(methoxymethyl)thiophene-2-carbonyl]-4-propylpyrrolidine-3-carboxylic acid is CCC[C@@H]1CN(C(=O)c2ccc(COC)s2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-1-[5-(methoxymethyl)thiophene-2-carbonyl]-4-propylpyrrolidine-3-carboxylic acid?
The InChIKey is HHCRBZBNCZAYAK-ZYHUDNBSSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-3-4-10-7-16(8-12(10)15(18)19)14(17)13-6-5-11(21-13)9-20-2/h5-6,10,12H,3-4,7-9H2,1-2H3,(H,18,19)/t10-,12-/m1/s1.
What are the key properties of (3S,4S)-1-[5-(methoxymethyl)thiophene-2-carbonyl]-4-propylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-[5-(methoxymethyl)thiophene-2-carbonyl]-4-propylpyrrolidine-3-carboxylic acid has a molecular weight of 311.40 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[5-(methoxymethyl)thiophene-2-carbonyl]-4-propylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 72839550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).