methyl 2-[2-(pyrrolidine-1-carbonyl)phenyl]sulfanylpropanoate

C15H19NO3S — CID 75416021

IUPACmethyl 2-[2-(pyrrolidine-1-carbonyl)phenyl]sulfanylpropanoate
SMILESCOC(=O)C(C)Sc1ccccc1C(=O)N1CCCC1
InChIInChI=1S/C15H19NO3S/c1-11(15(18)19-2)20-13-8-4-3-7-12(13)14(17)16-9-5-6-10-16/h3-4,7-8,11H,5-6,9-10H2,1-2H3
InChIKeyIDICEFMBIBBXRD-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.58
Rot. Bonds4

About methyl 2-[2-(pyrrolidine-1-carbonyl)phenyl]sulfanylpropanoate

methyl 2-[2-(pyrrolidine-1-carbonyl)phenyl]sulfanylpropanoate (PubChem CID 75416021) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is methyl 2-[2-(pyrrolidine-1-carbonyl)phenyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-[2-(pyrrolidine-1-carbonyl)phenyl]sulfanylpropanoate
PubChem CID75416021
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Namemethyl 2-[2-(pyrrolidine-1-carbonyl)phenyl]sulfanylpropanoate
SMILESCOC(=O)C(C)Sc1ccccc1C(=O)N1CCCC1
InChIInChI=1S/C15H19NO3S/c1-11(15(18)19-2)20-13-8-4-3-7-12(13)14(17)16-9-5-6-10-16/h3-4,7-8,11H,5-6,9-10H2,1-2H3
InChIKeyIDICEFMBIBBXRD-UHFFFAOYSA-N
XLogP2.58
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R)-2-[2-(pyrrolidine-1-carbonyl)phenyl]sulfanylpropanoate
CID 97313111
methyl 2-[2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]phenyl]sulfanylpropanoate
CID 55871171
2-[2-(4-carbamoylpiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid
CID 119179243
2-[2-(4-propan-2-ylazepane-1-carbonyl)phenyl]sulfanylpropanoic acid
CID 119185429
2-[2-(3-methoxypiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid
CID 119181332
2-[2-(azepane-1-carbonyl)phenyl]sulfanyl-N-propan-2-ylacetamide
CID 7779316
methyl 3-hydroxy-2-[2-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]prop-2-enoate
CID 67827444
2-[2-(4-methyl-4-phenylpiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid
CID 120549987
methyl 2-[2-[[3-(azepan-1-ylsulfonyl)phenyl]carbamoyl]phenyl]sulfanylpropanoate
CID 55883528
methyl (2R)-2-[2-[[1-(tert-butylcarbamoyl)piperidin-4-yl]carbamoyl]phenyl]sulfanylpropanoate
CID 97254625
methyl 2-[2-(2-morpholin-4-ylethylcarbamoyl)phenyl]sulfanylpropanoate
CID 55883515
2-[2-(3-ethyl-3-methylpiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid
CID 120692028

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(pyrrolidine-1-carbonyl)phenyl]sulfanylpropanoate?
The IUPAC name of methyl 2-[2-(pyrrolidine-1-carbonyl)phenyl]sulfanylpropanoate (CID 75416021) is methyl 2-[2-(pyrrolidine-1-carbonyl)phenyl]sulfanylpropanoate.
What is the SMILES notation for methyl 2-[2-(pyrrolidine-1-carbonyl)phenyl]sulfanylpropanoate?
The canonical SMILES for methyl 2-[2-(pyrrolidine-1-carbonyl)phenyl]sulfanylpropanoate is COC(=O)C(C)Sc1ccccc1C(=O)N1CCCC1.
What is the InChIKey of methyl 2-[2-(pyrrolidine-1-carbonyl)phenyl]sulfanylpropanoate?
The InChIKey is IDICEFMBIBBXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-11(15(18)19-2)20-13-8-4-3-7-12(13)14(17)16-9-5-6-10-16/h3-4,7-8,11H,5-6,9-10H2,1-2H3.
What are the key properties of methyl 2-[2-(pyrrolidine-1-carbonyl)phenyl]sulfanylpropanoate?
methyl 2-[2-(pyrrolidine-1-carbonyl)phenyl]sulfanylpropanoate has a molecular weight of 293.39 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(pyrrolidine-1-carbonyl)phenyl]sulfanylpropanoate is sourced from PubChem (CID 75416021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).