methyl 3-[2-[cyclohex-2-en-1-yl(hydroxy)methyl]-4-(2-fluoroethyl)-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylpropanoate

C19H28FNO6S — CID 16722267

IUPACmethyl 3-[2-[cyclohex-2-en-1-yl(hydroxy)methyl]-4-(2-fluoroethyl)-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylpropanoate
SMILESCOC(=O)CCSC(=O)C1(C(O)C2C=CCCC2)NC(=O)C(CCF)C1(C)O
InChIInChI=1S/C19H28FNO6S/c1-18(26)13(8-10-20)16(24)21-19(18,15(23)12-6-4-3-5-7-12)17(25)28-11-9-14(22)27-2/h4,6,12-13,15,23,26H,3,5,7-11H2,1-2H3,(H,21,24)
InChIKeyJHLQSJQCHNGRJH-UHFFFAOYSA-N
MW417.50 g/mol
LogP1.12
Rot. Bonds8

About methyl 3-[2-[cyclohex-2-en-1-yl(hydroxy)methyl]-4-(2-fluoroethyl)-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylpropanoate

methyl 3-[2-[cyclohex-2-en-1-yl(hydroxy)methyl]-4-(2-fluoroethyl)-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylpropanoate (PubChem CID 16722267) has the molecular formula C19H28FNO6S and a molecular weight of 417.50 g/mol. Its IUPAC name is methyl 3-[2-[cyclohex-2-en-1-yl(hydroxy)methyl]-4-(2-fluoroethyl)-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[2-[cyclohex-2-en-1-yl(hydroxy)methyl]-4-(2-fluoroethyl)-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylpropanoate
PubChem CID16722267
Molecular FormulaC19H28FNO6S
Molecular Weight417.50 g/mol
Exact Mass417.16
IUPAC Namemethyl 3-[2-[cyclohex-2-en-1-yl(hydroxy)methyl]-4-(2-fluoroethyl)-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylpropanoate
SMILESCOC(=O)CCSC(=O)C1(C(O)C2C=CCCC2)NC(=O)C(CCF)C1(C)O
InChIInChI=1S/C19H28FNO6S/c1-18(26)13(8-10-20)16(24)21-19(18,15(23)12-6-4-3-5-7-12)17(25)28-11-9-14(22)27-2/h4,6,12-13,15,23,26H,3,5,7-11H2,1-2H3,(H,21,24)
InChIKeyJHLQSJQCHNGRJH-UHFFFAOYSA-N
XLogP1.12
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.50
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Cinnabaramide G
CID 16109815
methyl 3-[(2R,3S,4R)-4-(2-chloroethyl)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylpropanoate
CID 16109825
methyl 3-[(2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-4-ethyl-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylpropanoate
CID 16109826
Fluorosalinosporamide
CID 24882226
Cinnabaramide D
CID 16109812
Cinnabaramide F
CID 16109813
Cinnabaramide E
CID 16109814
methyl 3-[(3aR,6R,6aS)-6-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6a-methyl-4-oxo-2,3,3a,5-tetrahydrofuro[2,3-c]pyrrole-6-carbonyl]sulfanylpropanoate
CID 16109828
methyl (2S)-2-acetamido-3-[(2R,3S,4R)-4-(2-chloroethyl)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylpropanoate
CID 16109829
(2R,3S,4R)-2-[(S)-(1S)-cyclohex-2-en-1-yl(hydroxy)methyl]-4-(2-fluoroethyl)-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbaldehyde
CID 49867050
(1R,4S,7R,8S)-1-[(1R)-cyclohex-2-en-1-yl]-8-hydroxy-8-methyl-7-propyl-2-oxa-5-azaspiro[3.4]octane-3,6-dione
CID 134612350
(2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-4-[(1S)-1-hydroxyhexyl]-3-methyl-5-oxopyrrolidine-2-carboxylic acid
CID 163064939

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[cyclohex-2-en-1-yl(hydroxy)methyl]-4-(2-fluoroethyl)-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylpropanoate?
The IUPAC name of methyl 3-[2-[cyclohex-2-en-1-yl(hydroxy)methyl]-4-(2-fluoroethyl)-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylpropanoate (CID 16722267) is methyl 3-[2-[cyclohex-2-en-1-yl(hydroxy)methyl]-4-(2-fluoroethyl)-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[2-[cyclohex-2-en-1-yl(hydroxy)methyl]-4-(2-fluoroethyl)-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[2-[cyclohex-2-en-1-yl(hydroxy)methyl]-4-(2-fluoroethyl)-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylpropanoate is COC(=O)CCSC(=O)C1(C(O)C2C=CCCC2)NC(=O)C(CCF)C1(C)O.
What is the InChIKey of methyl 3-[2-[cyclohex-2-en-1-yl(hydroxy)methyl]-4-(2-fluoroethyl)-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylpropanoate?
The InChIKey is JHLQSJQCHNGRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FNO6S/c1-18(26)13(8-10-20)16(24)21-19(18,15(23)12-6-4-3-5-7-12)17(25)28-11-9-14(22)27-2/h4,6,12-13,15,23,26H,3,5,7-11H2,1-2H3,(H,21,24).
What are the key properties of methyl 3-[2-[cyclohex-2-en-1-yl(hydroxy)methyl]-4-(2-fluoroethyl)-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylpropanoate?
methyl 3-[2-[cyclohex-2-en-1-yl(hydroxy)methyl]-4-(2-fluoroethyl)-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylpropanoate has a molecular weight of 417.50 g/mol, XLogP of 1.12, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[cyclohex-2-en-1-yl(hydroxy)methyl]-4-(2-fluoroethyl)-3-hydroxy-3-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylpropanoate is sourced from PubChem (CID 16722267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).