4-[[(3S)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid

C17H17NO3S — CID 95873674

IUPAC4-[[(3S)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(C[C@H]2CCN(C(=O)c3cccs3)C2)cc1
InChIInChI=1S/C17H17NO3S/c19-16(15-2-1-9-22-15)18-8-7-13(11-18)10-12-3-5-14(6-4-12)17(20)21/h1-6,9,13H,7-8,10-11H2,(H,20,21)/t13-/m1/s1
InChIKeyNBDHXWMUDCTXJW-CYBMUJFWSA-N
MW315.39 g/mol
LogP3.15
Rot. Bonds4

About 4-[[(3S)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid

4-[[(3S)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid (PubChem CID 95873674) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is 4-[[(3S)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(3S)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid
PubChem CID95873674
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Name4-[[(3S)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(C[C@H]2CCN(C(=O)c3cccs3)C2)cc1
InChIInChI=1S/C17H17NO3S/c19-16(15-2-1-9-22-15)18-8-7-13(11-18)10-12-3-5-14(6-4-12)17(20)21/h1-6,9,13H,7-8,10-11H2,(H,20,21)/t13-/m1/s1
InChIKeyNBDHXWMUDCTXJW-CYBMUJFWSA-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

(3-benzylpyrrolidin-1-yl)-thiophen-2-ylmethanone
CID 110874320
[3-(2-chloroethyl)pyrrolidin-1-yl]-thiophen-2-ylmethanone
CID 114801038
[3-(2-bromoethyl)pyrrolidin-1-yl]-thiophen-2-ylmethanone
CID 114801408
[4-(aminomethyl)piperidin-1-yl]-thiophen-2-ylmethanone
CID 28706738
[4-(2-hydroxyethyl)piperidin-1-yl]-thiophen-2-ylmethanone
CID 121200642
[3-(methylaminomethyl)pyrrolidin-1-yl]-thiophen-2-ylmethanone
CID 63263775
4-[[(2S,6R)-2,6-dimethyl-4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]benzoic acid
CID 135259823
5-[(3R)-3-benzylpyrrolidine-1-carbonyl]thiophene-2-carboxylic acid
CID 124701503
4-[[1-(4-piperidin-1-ylbenzoyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 166621031
2-[1-(thiophene-2-carbonyl)piperidin-3-yl]acetic acid
CID 62690225
[4-(pyridin-3-ylmethyl)piperidin-1-yl]-thiophen-2-ylmethanone
CID 136519932
[(3R,4R)-4-methoxy-3-[(4-methoxyphenyl)methyl]piperidin-1-yl]-thiophen-2-ylmethanone
CID 124796594

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(3S)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid (CID 95873674) is 4-[[(3S)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(3S)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(3S)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid is O=C(O)c1ccc(C[C@H]2CCN(C(=O)c3cccs3)C2)cc1.
What is the InChIKey of 4-[[(3S)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid?
The InChIKey is NBDHXWMUDCTXJW-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H17NO3S/c19-16(15-2-1-9-22-15)18-8-7-13(11-18)10-12-3-5-14(6-4-12)17(20)21/h1-6,9,13H,7-8,10-11H2,(H,20,21)/t13-/m1/s1.
What are the key properties of 4-[[(3S)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid?
4-[[(3S)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]methyl]benzoic 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 4-[[(3S)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 95873674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).