propan-2-yl 5-[[(2R)-1-[(3S)-3-hydroxyoctyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate

C22H35NO5S — CID 59378178

IUPACpropan-2-yl 5-[[(2R)-1-[(3S)-3-hydroxyoctyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate
SMILESCCCCC[C@H](O)CCN1C(=O)CC[C@@H]1COCc1ccc(C(=O)OC(C)C)s1
InChIInChI=1S/C22H35NO5S/c1-4-5-6-7-18(24)12-13-23-17(8-11-21(23)25)14-27-15-19-9-10-20(29-19)22(26)28-16(2)3/h9-10,16-18,24H,4-8,11-15H2,1-3H3/t17-,18+/m1/s1
InChIKeyGZWGDDFVUBKJII-MSOLQXFVSA-N
MW425.59 g/mol
LogP4.15
Rot. Bonds13

About propan-2-yl 5-[[(2R)-1-[(3S)-3-hydroxyoctyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate

propan-2-yl 5-[[(2R)-1-[(3S)-3-hydroxyoctyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate (PubChem CID 59378178) has the molecular formula C22H35NO5S and a molecular weight of 425.59 g/mol. Its IUPAC name is propan-2-yl 5-[[(2R)-1-[(3S)-3-hydroxyoctyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-[[(2R)-1-[(3S)-3-hydroxyoctyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate
PubChem CID59378178
Molecular FormulaC22H35NO5S
Molecular Weight425.59 g/mol
Exact Mass425.22
IUPAC Namepropan-2-yl 5-[[(2R)-1-[(3S)-3-hydroxyoctyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate
SMILESCCCCC[C@H](O)CCN1C(=O)CC[C@@H]1COCc1ccc(C(=O)OC(C)C)s1
InChIInChI=1S/C22H35NO5S/c1-4-5-6-7-18(24)12-13-23-17(8-11-21(23)25)14-27-15-19-9-10-20(29-19)22(26)28-16(2)3/h9-10,16-18,24H,4-8,11-15H2,1-3H3/t17-,18+/m1/s1
InChIKeyGZWGDDFVUBKJII-MSOLQXFVSA-N
XLogP4.15
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.59
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze propan-2-yl 5-[[(2R)-1-[(3S)-3-hydroxyoctyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

5-[[1-[4-(1-hydroxyhexyl)phenyl]-6-oxopiperidin-2-yl]methoxymethyl]thiophene-2-carboxylic acid
CID 74109136
propan-2-yl 5-[3-[1-[4-[(1S)-1-hydroxy-1-iodohexyl]phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate
CID 67018048
propan-2-yl 5-[[1-[4-[(1S)-1-hydroxyheptyl]phenyl]-5-oxopyrrolidin-2-yl]-methoxymethyl]thiophene-2-carboxylate
CID 69056439
propan-2-yl 5-[3-[3-[4-(1-hydroxyhexyl)phenyl]-2,5-dioxoimidazolidin-4-yl]propyl]thiophene-2-carboxylate
CID 24748704
propan-2-yl 5-[3-[(4R)-3-[4-[(1S)-1-hydroxyhexyl]phenyl]-2,5-dioxoimidazolidin-4-yl]propyl]thiophene-2-carboxylate
CID 68943542
4-[2-[(2R)-2-[(3R)-3-hydroxynonyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 69250449
propyl 5-[3-[(2R)-1-[4-[(1S)-1-hydroxyhexyl]phenyl]-5-oxopyrrolidin-2-yl]propyl]thiophene-2-carboxylate
CID 70660624
methyl 5-[[1-[4-[(4-methoxyphenyl)methoxymethyl]phenyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate
CID 70667388
2-hydroxyethyl 5-[[(2S)-1-(4-tert-butylphenyl)-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate
CID 70964551
propan-2-yl 5-[3-[2-(3-hydroxy-4-phenylbut-1-enyl)-6-oxopiperidin-1-yl]propyl]thiophene-2-carboxylate
CID 72980776
N-ethyl-5-[[(4S)-4-hydroxy-1-(5-oxopyrrolidin-2-yl)nonoxy]methyl]thiophene-2-carboxamide
CID 68721434
methyl 5-[3-[(2R)-2-formyl-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylate
CID 87714474

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-[[(2R)-1-[(3S)-3-hydroxyoctyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate?
The IUPAC name of propan-2-yl 5-[[(2R)-1-[(3S)-3-hydroxyoctyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate (CID 59378178) is propan-2-yl 5-[[(2R)-1-[(3S)-3-hydroxyoctyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate.
What is the SMILES notation for propan-2-yl 5-[[(2R)-1-[(3S)-3-hydroxyoctyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate?
The canonical SMILES for propan-2-yl 5-[[(2R)-1-[(3S)-3-hydroxyoctyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate is CCCCC[C@H](O)CCN1C(=O)CC[C@@H]1COCc1ccc(C(=O)OC(C)C)s1.
What is the InChIKey of propan-2-yl 5-[[(2R)-1-[(3S)-3-hydroxyoctyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate?
The InChIKey is GZWGDDFVUBKJII-MSOLQXFVSA-N. The full InChI is InChI=1S/C22H35NO5S/c1-4-5-6-7-18(24)12-13-23-17(8-11-21(23)25)14-27-15-19-9-10-20(29-19)22(26)28-16(2)3/h9-10,16-18,24H,4-8,11-15H2,1-3H3/t17-,18+/m1/s1.
What are the key properties of propan-2-yl 5-[[(2R)-1-[(3S)-3-hydroxyoctyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate?
propan-2-yl 5-[[(2R)-1-[(3S)-3-hydroxyoctyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate has a molecular weight of 425.59 g/mol, XLogP of 4.15, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-[[(2R)-1-[(3S)-3-hydroxyoctyl]-5-oxopyrrolidin-2-yl]methoxymethyl]thiophene-2-carboxylate is sourced from PubChem (CID 59378178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).