5-[(3R)-3-benzylpyrrolidine-1-carbonyl]thiophene-2-carboxylic acid

C17H17NO3S — CID 124701503

IUPAC5-[(3R)-3-benzylpyrrolidine-1-carbonyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(C(=O)N2CC[C@@H](Cc3ccccc3)C2)s1
InChIInChI=1S/C17H17NO3S/c19-16(14-6-7-15(22-14)17(20)21)18-9-8-13(11-18)10-12-4-2-1-3-5-12/h1-7,13H,8-11H2,(H,20,21)/t13-/m0/s1
InChIKeyKQFLJLIPVYMFMV-ZDUSSCGKSA-N
MW315.39 g/mol
LogP3.15
Rot. Bonds4

About 5-[(3R)-3-benzylpyrrolidine-1-carbonyl]thiophene-2-carboxylic acid

5-[(3R)-3-benzylpyrrolidine-1-carbonyl]thiophene-2-carboxylic acid (PubChem CID 124701503) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is 5-[(3R)-3-benzylpyrrolidine-1-carbonyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3R)-3-benzylpyrrolidine-1-carbonyl]thiophene-2-carboxylic acid
PubChem CID124701503
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Name5-[(3R)-3-benzylpyrrolidine-1-carbonyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(C(=O)N2CC[C@@H](Cc3ccccc3)C2)s1
InChIInChI=1S/C17H17NO3S/c19-16(14-6-7-15(22-14)17(20)21)18-9-8-13(11-18)10-12-4-2-1-3-5-12/h1-7,13H,8-11H2,(H,20,21)/t13-/m0/s1
InChIKeyKQFLJLIPVYMFMV-ZDUSSCGKSA-N
XLogP3.15
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[3-(phenylmethoxymethyl)pyrrolidine-1-carbonyl]thiophene-2-carboxylic acid
CID 119186829
(3-benzylpyrrolidin-1-yl)-thiophen-2-ylmethanone
CID 110874320
(5-chlorothiophen-2-yl)-[(3S)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]methanone
CID 97211126
1-(3-benzylpyrrolidin-1-yl)-2-chloroethanone
CID 166404042
4-[[(3S)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 95873674
(3-benzylpyrrolidin-1-yl)-cyclobutylmethanone
CID 110874334
5-[4-(2-amino-2-oxoethyl)piperidine-1-carbonyl]thiophene-2-carboxylic acid
CID 60978074
(4-benzylpiperidin-1-yl)-phenylmethanone
CID 796596
5-[3-(diethylamino)pyrrolidine-1-carbonyl]thiophene-2-carboxylic acid
CID 63175273
cis-(1R,2S)-2-[(3R)-3-benzylpyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 125131885
5-(3,4-dihydroxypyrrolidine-1-carbonyl)thiophene-2-carboxylic acid
CID 106670963
[2-(aminomethyl)-1,3-thiazol-4-yl]-(3-benzylpyrrolidin-1-yl)methanone
CID 119725047

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-3-benzylpyrrolidine-1-carbonyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[(3R)-3-benzylpyrrolidine-1-carbonyl]thiophene-2-carboxylic acid (CID 124701503) is 5-[(3R)-3-benzylpyrrolidine-1-carbonyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(3R)-3-benzylpyrrolidine-1-carbonyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[(3R)-3-benzylpyrrolidine-1-carbonyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(C(=O)N2CC[C@@H](Cc3ccccc3)C2)s1.
What is the InChIKey of 5-[(3R)-3-benzylpyrrolidine-1-carbonyl]thiophene-2-carboxylic acid?
The InChIKey is KQFLJLIPVYMFMV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H17NO3S/c19-16(14-6-7-15(22-14)17(20)21)18-9-8-13(11-18)10-12-4-2-1-3-5-12/h1-7,13H,8-11H2,(H,20,21)/t13-/m0/s1.
What are the key properties of 5-[(3R)-3-benzylpyrrolidine-1-carbonyl]thiophene-2-carboxylic acid?
5-[(3R)-3-benzylpyrrolidine-1-carbonyl]thiophene-2-carboxylic acid has a molecular weight of 315.39 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-3-benzylpyrrolidine-1-carbonyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 124701503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).