methyl 2-[(3R)-1-[3-(2,3,4-trimethoxyphenyl)propanoyl]pyrrolidin-3-yl]sulfanylacetate

C19H27NO6S — CID 99982334

IUPACmethyl 2-[(3R)-1-[3-(2,3,4-trimethoxyphenyl)propanoyl]pyrrolidin-3-yl]sulfanylacetate
SMILESCOC(=O)CS[C@@H]1CCN(C(=O)CCc2ccc(OC)c(OC)c2OC)C1
InChIInChI=1S/C19H27NO6S/c1-23-15-7-5-13(18(25-3)19(15)26-4)6-8-16(21)20-10-9-14(11-20)27-12-17(22)24-2/h5,7,14H,6,8-12H2,1-4H3/t14-/m1/s1
InChIKeyOCFKXHHNGKJENO-CQSZACIVSA-N
MW397.49 g/mol
LogP2.15
Rot. Bonds9

About methyl 2-[(3R)-1-[3-(2,3,4-trimethoxyphenyl)propanoyl]pyrrolidin-3-yl]sulfanylacetate

methyl 2-[(3R)-1-[3-(2,3,4-trimethoxyphenyl)propanoyl]pyrrolidin-3-yl]sulfanylacetate (PubChem CID 99982334) has the molecular formula C19H27NO6S and a molecular weight of 397.49 g/mol. Its IUPAC name is methyl 2-[(3R)-1-[3-(2,3,4-trimethoxyphenyl)propanoyl]pyrrolidin-3-yl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[(3R)-1-[3-(2,3,4-trimethoxyphenyl)propanoyl]pyrrolidin-3-yl]sulfanylacetate
PubChem CID99982334
Molecular FormulaC19H27NO6S
Molecular Weight397.49 g/mol
Exact Mass397.16
IUPAC Namemethyl 2-[(3R)-1-[3-(2,3,4-trimethoxyphenyl)propanoyl]pyrrolidin-3-yl]sulfanylacetate
SMILESCOC(=O)CS[C@@H]1CCN(C(=O)CCc2ccc(OC)c(OC)c2OC)C1
InChIInChI=1S/C19H27NO6S/c1-23-15-7-5-13(18(25-3)19(15)26-4)6-8-16(21)20-10-9-14(11-20)27-12-17(22)24-2/h5,7,14H,6,8-12H2,1-4H3/t14-/m1/s1
InChIKeyOCFKXHHNGKJENO-CQSZACIVSA-N
XLogP2.15
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-(methylaminomethyl)pyrrolidin-1-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one
CID 119542324
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(2,3,4-trimethoxyphenyl)propan-1-one
CID 119639328
methyl 2-[(3S)-1-[3-(3,4-dimethylphenyl)propanoyl]pyrrolidin-3-yl]sulfanylacetate
CID 99982349
methyl 2-[1-[3-(4-fluoro-3-methylphenyl)propanoyl]pyrrolidin-3-yl]sulfanylacetate
CID 86264274
1-[3-(triazol-1-yl)pyrrolidin-1-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one
CID 121150879
methyl 2-[(3S)-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-3-yl]sulfanylacetate
CID 99982042
methyl 4-[(3S)-3-(2-methoxy-2-oxoethyl)sulfanylpyrrolidine-1-carbonyl]benzoate
CID 99982077
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one
CID 120742017
methyl 2-[(3S)-1-(2-fluorobenzoyl)pyrrolidin-3-yl]sulfanylacetate
CID 99981976
methyl 2-[1-[3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoyl]pyrrolidin-3-yl]sulfanylacetate
CID 86264262
1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one
CID 87030249
N-cyclopropyl-2-[(2,3,4-trimethoxyphenyl)methylamino]acetamide
CID 43430495

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R)-1-[3-(2,3,4-trimethoxyphenyl)propanoyl]pyrrolidin-3-yl]sulfanylacetate?
The IUPAC name of methyl 2-[(3R)-1-[3-(2,3,4-trimethoxyphenyl)propanoyl]pyrrolidin-3-yl]sulfanylacetate (CID 99982334) is methyl 2-[(3R)-1-[3-(2,3,4-trimethoxyphenyl)propanoyl]pyrrolidin-3-yl]sulfanylacetate.
What is the SMILES notation for methyl 2-[(3R)-1-[3-(2,3,4-trimethoxyphenyl)propanoyl]pyrrolidin-3-yl]sulfanylacetate?
The canonical SMILES for methyl 2-[(3R)-1-[3-(2,3,4-trimethoxyphenyl)propanoyl]pyrrolidin-3-yl]sulfanylacetate is COC(=O)CS[C@@H]1CCN(C(=O)CCc2ccc(OC)c(OC)c2OC)C1.
What is the InChIKey of methyl 2-[(3R)-1-[3-(2,3,4-trimethoxyphenyl)propanoyl]pyrrolidin-3-yl]sulfanylacetate?
The InChIKey is OCFKXHHNGKJENO-CQSZACIVSA-N. The full InChI is InChI=1S/C19H27NO6S/c1-23-15-7-5-13(18(25-3)19(15)26-4)6-8-16(21)20-10-9-14(11-20)27-12-17(22)24-2/h5,7,14H,6,8-12H2,1-4H3/t14-/m1/s1.
What are the key properties of methyl 2-[(3R)-1-[3-(2,3,4-trimethoxyphenyl)propanoyl]pyrrolidin-3-yl]sulfanylacetate?
methyl 2-[(3R)-1-[3-(2,3,4-trimethoxyphenyl)propanoyl]pyrrolidin-3-yl]sulfanylacetate has a molecular weight of 397.49 g/mol, XLogP of 2.15, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3R)-1-[3-(2,3,4-trimethoxyphenyl)propanoyl]pyrrolidin-3-yl]sulfanylacetate is sourced from PubChem (CID 99982334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).