ethyl 4-oxo-2-phenylsulfanyl-4-pyrrolidin-1-ylbutanoate

C16H21NO3S — CID 11370253

IUPACethyl 4-oxo-2-phenylsulfanyl-4-pyrrolidin-1-ylbutanoate
SMILESCCOC(=O)C(CC(=O)N1CCCC1)Sc1ccccc1
InChIInChI=1S/C16H21NO3S/c1-2-20-16(19)14(21-13-8-4-3-5-9-13)12-15(18)17-10-6-7-11-17/h3-5,8-9,14H,2,6-7,10-12H2,1H3
InChIKeyOCTONTRQZJNACN-UHFFFAOYSA-N
MW307.41 g/mol
LogP2.72
Rot. Bonds6

About ethyl 4-oxo-2-phenylsulfanyl-4-pyrrolidin-1-ylbutanoate

ethyl 4-oxo-2-phenylsulfanyl-4-pyrrolidin-1-ylbutanoate (PubChem CID 11370253) has the molecular formula C16H21NO3S and a molecular weight of 307.41 g/mol. Its IUPAC name is ethyl 4-oxo-2-phenylsulfanyl-4-pyrrolidin-1-ylbutanoate.

Molecular Properties

Compound Nameethyl 4-oxo-2-phenylsulfanyl-4-pyrrolidin-1-ylbutanoate
PubChem CID11370253
Molecular FormulaC16H21NO3S
Molecular Weight307.41 g/mol
Exact Mass307.12
IUPAC Nameethyl 4-oxo-2-phenylsulfanyl-4-pyrrolidin-1-ylbutanoate
SMILESCCOC(=O)C(CC(=O)N1CCCC1)Sc1ccccc1
InChIInChI=1S/C16H21NO3S/c1-2-20-16(19)14(21-13-8-4-3-5-9-13)12-15(18)17-10-6-7-11-17/h3-5,8-9,14H,2,6-7,10-12H2,1H3
InChIKeyOCTONTRQZJNACN-UHFFFAOYSA-N
XLogP2.72
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-oxo-3-phenylsulfanyl-4-piperidin-1-ylbutanoate
CID 11393087
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CID 101262823
ethyl 2-hydroxy-2-phenylsulfanylacetate
CID 101019068
ethyl 2-amino-2-phenylsulfanylacetate
CID 53443199
ethyl 2-(4-chlorophenyl)sulfanyl-4-oxo-4-phenylbutanoate
CID 10337847
ethyl 2-methoxy-2-phenylsulfanylacetate
CID 15710955
ethyl (3S)-3-phenyl-3-phenylsulfanylpropanoate
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(2S)-1-(azepan-1-yl)-2-phenylsulfanylpropan-1-one
CID 28771690
(3S)-1-(azepan-1-yl)-3-phenylbutan-1-one
CID 2164015
3-(1-ethoxy-1-oxopentan-2-yl)sulfanylbenzoic acid
CID 83038475
ethyl 4-[2-(4-propan-2-ylsulfanylphenyl)acetyl]-1,4-diazepane-1-carboxylate
CID 110809130
methyl 2-phenylsulfanylhexanoate
CID 12957041

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-2-phenylsulfanyl-4-pyrrolidin-1-ylbutanoate?
The IUPAC name of ethyl 4-oxo-2-phenylsulfanyl-4-pyrrolidin-1-ylbutanoate (CID 11370253) is ethyl 4-oxo-2-phenylsulfanyl-4-pyrrolidin-1-ylbutanoate.
What is the SMILES notation for ethyl 4-oxo-2-phenylsulfanyl-4-pyrrolidin-1-ylbutanoate?
The canonical SMILES for ethyl 4-oxo-2-phenylsulfanyl-4-pyrrolidin-1-ylbutanoate is CCOC(=O)C(CC(=O)N1CCCC1)Sc1ccccc1.
What is the InChIKey of ethyl 4-oxo-2-phenylsulfanyl-4-pyrrolidin-1-ylbutanoate?
The InChIKey is OCTONTRQZJNACN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-2-20-16(19)14(21-13-8-4-3-5-9-13)12-15(18)17-10-6-7-11-17/h3-5,8-9,14H,2,6-7,10-12H2,1H3.
What are the key properties of ethyl 4-oxo-2-phenylsulfanyl-4-pyrrolidin-1-ylbutanoate?
ethyl 4-oxo-2-phenylsulfanyl-4-pyrrolidin-1-ylbutanoate has a molecular weight of 307.41 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-2-phenylsulfanyl-4-pyrrolidin-1-ylbutanoate is sourced from PubChem (CID 11370253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).