methyl (2S)-2-[(3aS,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylsulfanylbutanoate

C14H18ClNO4S — CID 11900566

IUPACmethyl (2S)-2-[(3aS,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)N1C(=O)[C@H]2CC(Cl)=CC[C@H]2C1=O
InChIInChI=1S/C14H18ClNO4S/c1-20-14(19)11(5-6-21-2)16-12(17)9-4-3-8(15)7-10(9)13(16)18/h3,9-11H,4-7H2,1-2H3/t9-,10+,11+/m1/s1
InChIKeyUMOGQTFWNXIEOH-VWYCJHECSA-N
MW331.82 g/mol
LogP1.80
Rot. Bonds5

About methyl (2S)-2-[(3aS,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylsulfanylbutanoate

methyl (2S)-2-[(3aS,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylsulfanylbutanoate (PubChem CID 11900566) has the molecular formula C14H18ClNO4S and a molecular weight of 331.82 g/mol. Its IUPAC name is methyl (2S)-2-[(3aS,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3aS,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylsulfanylbutanoate
PubChem CID11900566
Molecular FormulaC14H18ClNO4S
Molecular Weight331.82 g/mol
Exact Mass331.06
IUPAC Namemethyl (2S)-2-[(3aS,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)N1C(=O)[C@H]2CC(Cl)=CC[C@H]2C1=O
InChIInChI=1S/C14H18ClNO4S/c1-20-14(19)11(5-6-21-2)16-12(17)9-4-3-8(15)7-10(9)13(16)18/h3,9-11H,4-7H2,1-2H3/t9-,10+,11+/m1/s1
InChIKeyUMOGQTFWNXIEOH-VWYCJHECSA-N
XLogP1.80
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.82
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(3aS,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid
CID 11877328
(2R)-2-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylpentanoic acid
CID 11877324
(2S)-2-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoic acid
CID 6544688
1-(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 168690223
ethyl 2-[(3aR,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 702966
2-[(3aR,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-methylacetamide
CID 7258824
ethyl 4-[[(2R)-2-[(3aS,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]amino]benzoate
CID 11904866
5-chloro-2-(1,2,4-triazol-4-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2907875
methyl 2-(2-carbamoylaziridin-1-yl)-4-methylsulfanylbutanoate
CID 23271461
(2R)-2-[(3aR,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-benzylpropanamide
CID 7122106
(2R)-2-[(3aR,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3,4-dichlorophenyl)propanamide
CID 7446574
methyl 4-[[(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-4-methylsulfanylbutanoyl]amino]benzoate
CID 124791192

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3aS,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylsulfanylbutanoate?
The IUPAC name of methyl (2S)-2-[(3aS,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylsulfanylbutanoate (CID 11900566) is methyl (2S)-2-[(3aS,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl (2S)-2-[(3aS,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl (2S)-2-[(3aS,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylsulfanylbutanoate is COC(=O)[C@H](CCSC)N1C(=O)[C@H]2CC(Cl)=CC[C@H]2C1=O.
What is the InChIKey of methyl (2S)-2-[(3aS,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylsulfanylbutanoate?
The InChIKey is UMOGQTFWNXIEOH-VWYCJHECSA-N. The full InChI is InChI=1S/C14H18ClNO4S/c1-20-14(19)11(5-6-21-2)16-12(17)9-4-3-8(15)7-10(9)13(16)18/h3,9-11H,4-7H2,1-2H3/t9-,10+,11+/m1/s1.
What are the key properties of methyl (2S)-2-[(3aS,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylsulfanylbutanoate?
methyl (2S)-2-[(3aS,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylsulfanylbutanoate has a molecular weight of 331.82 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(3aS,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-methylsulfanylbutanoate is sourced from PubChem (CID 11900566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).