2-[1-(2-phenylsulfanylacetyl)pyrrolidin-2-yl]acetic acid

C14H17NO3S — CID 61371865

IUPAC2-[1-(2-phenylsulfanylacetyl)pyrrolidin-2-yl]acetic acid
SMILESO=C(O)CC1CCCN1C(=O)CSc1ccccc1
InChIInChI=1S/C14H17NO3S/c16-13(10-19-12-6-2-1-3-7-12)15-8-4-5-11(15)9-14(17)18/h1-3,6-7,11H,4-5,8-10H2,(H,17,18)
InChIKeyLUJJEVRYLNWAJO-UHFFFAOYSA-N
MW279.36 g/mol
LogP2.24
Rot. Bonds5

About 2-[1-(2-phenylsulfanylacetyl)pyrrolidin-2-yl]acetic acid

2-[1-(2-phenylsulfanylacetyl)pyrrolidin-2-yl]acetic acid (PubChem CID 61371865) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is 2-[1-(2-phenylsulfanylacetyl)pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(2-phenylsulfanylacetyl)pyrrolidin-2-yl]acetic acid
PubChem CID61371865
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name2-[1-(2-phenylsulfanylacetyl)pyrrolidin-2-yl]acetic acid
SMILESO=C(O)CC1CCCN1C(=O)CSc1ccccc1
InChIInChI=1S/C14H17NO3S/c16-13(10-19-12-6-2-1-3-7-12)15-8-4-5-11(15)9-14(17)18/h1-3,6-7,11H,4-5,8-10H2,(H,17,18)
InChIKeyLUJJEVRYLNWAJO-UHFFFAOYSA-N
XLogP2.24
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(3-phenylsulfanylpropanoyl)pyrrolidin-2-yl]acetic acid
CID 61371271
1-[2-(2-bromoethyl)pyrrolidin-1-yl]-2-phenylsulfanylethanone
CID 112748355
2-[1-[2-(2-methylphenyl)sulfanylacetyl]piperidin-2-yl]acetic acid
CID 61011351
2-[1-(2-anilinoacetyl)pyrrolidin-2-yl]acetic acid
CID 61372139
1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone
CID 79030516
2-(4-bromophenyl)sulfanyl-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 66261847
2-[(2S)-1-[2-(1,3-dihydroisoindol-2-yl)acetyl]piperidin-2-yl]acetic acid
CID 125175276
1-[2-(aminomethyl)-3-methylpiperidin-1-yl]-2-phenylsulfanylethanone;hydrochloride
CID 119597116
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-naphthalen-2-ylsulfanylethanone
CID 119649621
3-[1-(2-pyridin-4-ylsulfanylacetyl)piperidin-2-yl]propanoic acid
CID 62217286
(2R)-1-(3-phenylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid
CID 78922340
2-[1-(2-cyclopentylacetyl)pyrrolidin-2-yl]acetic acid
CID 61370257

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-phenylsulfanylacetyl)pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[1-(2-phenylsulfanylacetyl)pyrrolidin-2-yl]acetic acid (CID 61371865) is 2-[1-(2-phenylsulfanylacetyl)pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-(2-phenylsulfanylacetyl)pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-(2-phenylsulfanylacetyl)pyrrolidin-2-yl]acetic acid is O=C(O)CC1CCCN1C(=O)CSc1ccccc1.
What is the InChIKey of 2-[1-(2-phenylsulfanylacetyl)pyrrolidin-2-yl]acetic acid?
The InChIKey is LUJJEVRYLNWAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c16-13(10-19-12-6-2-1-3-7-12)15-8-4-5-11(15)9-14(17)18/h1-3,6-7,11H,4-5,8-10H2,(H,17,18).
What are the key properties of 2-[1-(2-phenylsulfanylacetyl)pyrrolidin-2-yl]acetic acid?
2-[1-(2-phenylsulfanylacetyl)pyrrolidin-2-yl]acetic acid has a molecular weight of 279.36 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-phenylsulfanylacetyl)pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 61371865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).