2-[1-(3-phenylsulfanylpropanoyl)pyrrolidin-2-yl]acetic acid

C15H19NO3S — CID 61371271

IUPAC2-[1-(3-phenylsulfanylpropanoyl)pyrrolidin-2-yl]acetic acid
SMILESO=C(O)CC1CCCN1C(=O)CCSc1ccccc1
InChIInChI=1S/C15H19NO3S/c17-14(8-10-20-13-6-2-1-3-7-13)16-9-4-5-12(16)11-15(18)19/h1-3,6-7,12H,4-5,8-11H2,(H,18,19)
InChIKeyBUXAURWWBPCHGJ-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.63
Rot. Bonds6

About 2-[1-(3-phenylsulfanylpropanoyl)pyrrolidin-2-yl]acetic acid

2-[1-(3-phenylsulfanylpropanoyl)pyrrolidin-2-yl]acetic acid (PubChem CID 61371271) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is 2-[1-(3-phenylsulfanylpropanoyl)pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(3-phenylsulfanylpropanoyl)pyrrolidin-2-yl]acetic acid
PubChem CID61371271
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name2-[1-(3-phenylsulfanylpropanoyl)pyrrolidin-2-yl]acetic acid
SMILESO=C(O)CC1CCCN1C(=O)CCSc1ccccc1
InChIInChI=1S/C15H19NO3S/c17-14(8-10-20-13-6-2-1-3-7-13)16-9-4-5-12(16)11-15(18)19/h1-3,6-7,12H,4-5,8-11H2,(H,18,19)
InChIKeyBUXAURWWBPCHGJ-UHFFFAOYSA-N
XLogP2.63
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(2-phenylsulfanylacetyl)pyrrolidin-2-yl]acetic acid
CID 61371865
(2R)-1-(3-phenylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid
CID 78922340
(2R,3R)-2-methyl-1-(3-phenylsulfanylpropanoyl)piperidine-3-carboxylic acid
CID 122114673
2-[1-(2-anilinoacetyl)pyrrolidin-2-yl]acetic acid
CID 61372139
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-[(2S)-1-[3-(furan-3-yl)propanoyl]pyrrolidin-2-yl]acetic acid
CID 129468857
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one;hydrochloride
CID 119630975
2-[(2S)-1-[2-(1,3-dihydroisoindol-2-yl)acetyl]piperidin-2-yl]acetic acid
CID 125175276
tert-butyl 2-[(2-phenylsulfanylethylamino)methyl]pyrrolidine-1-carboxylate
CID 106638013
(2R)-1-[3-(4-methoxyphenyl)sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 119371042
1-[3-(2-hydroxyethyl)piperidin-1-yl]-3-phenylsulfanylpropan-1-one
CID 62357288

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-phenylsulfanylpropanoyl)pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[1-(3-phenylsulfanylpropanoyl)pyrrolidin-2-yl]acetic acid (CID 61371271) is 2-[1-(3-phenylsulfanylpropanoyl)pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-(3-phenylsulfanylpropanoyl)pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-(3-phenylsulfanylpropanoyl)pyrrolidin-2-yl]acetic acid is O=C(O)CC1CCCN1C(=O)CCSc1ccccc1.
What is the InChIKey of 2-[1-(3-phenylsulfanylpropanoyl)pyrrolidin-2-yl]acetic acid?
The InChIKey is BUXAURWWBPCHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c17-14(8-10-20-13-6-2-1-3-7-13)16-9-4-5-12(16)11-15(18)19/h1-3,6-7,12H,4-5,8-11H2,(H,18,19).
What are the key properties of 2-[1-(3-phenylsulfanylpropanoyl)pyrrolidin-2-yl]acetic acid?
2-[1-(3-phenylsulfanylpropanoyl)pyrrolidin-2-yl]acetic acid has a molecular weight of 293.39 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-phenylsulfanylpropanoyl)pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 61371271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).