methyl (3R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(methanesulfonamidomethyl)-3-methylpyrrolidine-1-carboxylate

C21H32N2O6S — CID 59885511

IUPACmethyl (3R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(methanesulfonamidomethyl)-3-methylpyrrolidine-1-carboxylate
SMILESCOC(=O)N1CC(c2ccc(OC)c(OC3CCCC3)c2)[C@@](C)(CNS(C)(=O)=O)C1
InChIInChI=1S/C21H32N2O6S/c1-21(13-22-30(4,25)26)14-23(20(24)28-3)12-17(21)15-9-10-18(27-2)19(11-15)29-16-7-5-6-8-16/h9-11,16-17,22H,5-8,12-14H2,1-4H3/t17?,21-/m0/s1
InChIKeyMRIVOUIANBJOGA-LFABVHOISA-N
MW440.56 g/mol
LogP2.74
Rot. Bonds7

About methyl (3R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(methanesulfonamidomethyl)-3-methylpyrrolidine-1-carboxylate

methyl (3R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(methanesulfonamidomethyl)-3-methylpyrrolidine-1-carboxylate (PubChem CID 59885511) has the molecular formula C21H32N2O6S and a molecular weight of 440.56 g/mol. Its IUPAC name is methyl (3R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(methanesulfonamidomethyl)-3-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(methanesulfonamidomethyl)-3-methylpyrrolidine-1-carboxylate
PubChem CID59885511
Molecular FormulaC21H32N2O6S
Molecular Weight440.56 g/mol
Exact Mass440.20
IUPAC Namemethyl (3R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(methanesulfonamidomethyl)-3-methylpyrrolidine-1-carboxylate
SMILESCOC(=O)N1CC(c2ccc(OC)c(OC3CCCC3)c2)[C@@](C)(CNS(C)(=O)=O)C1
InChIInChI=1S/C21H32N2O6S/c1-21(13-22-30(4,25)26)14-23(20(24)28-3)12-17(21)15-9-10-18(27-2)19(11-15)29-16-7-5-6-8-16/h9-11,16-17,22H,5-8,12-14H2,1-4H3/t17?,21-/m0/s1
InChIKeyMRIVOUIANBJOGA-LFABVHOISA-N
XLogP2.74
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.56
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (3S)-3-(benzamidomethyl)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidine-1-carboxylate
CID 59885508
dimethyl (3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidine-1,3-dicarboxylate
CID 10596608
methyl (3S)-3-(1-acetamidoethyl)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidine-1-carboxylate
CID 59885512
methyl 4-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-(2-hydroxyethyl)-3-methylpyrrolidine-1-carboxylate
CID 70159172
methyl (3S,4S)-3-(1-benzoyloxyethyl)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidine-1-carboxylate
CID 142074508
methyl (3R,4S)-3-acetyl-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-1-carboxylate
CID 54485183
2-amino-1-[4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]ethanone
CID 22246627
methyl (3R,4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxyethyl]-3-methylpyrrolidine-1-carboxylate;methyl (3R,4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1S)-1-hydroxyethyl]-3-methylpyrrolidine-1-carboxylate;methyl (3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-[(1R)-1-hydroxy-2-phenylethyl]-3-methylpyrrolidine-1-carboxylate;bis(methyl (3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methyl-3-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidine-1-carboxylate)
CID 162224011
methyl (3R)-4-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3-[(1S)-1-hydroxyethyl]-3-methylpyrrolidine-1-carboxylate
CID 58594698
methyl (3R)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[(3R)-oxolan-3-yl]oxyphenyl]-3-methylpyrrolidine-1-carboxylate
CID 91326145
ethylbenzene;methyl (3R,4R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidine-1-carboxylate
CID 142074393
3-amino-1-[4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]propan-1-one
CID 22246448

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(methanesulfonamidomethyl)-3-methylpyrrolidine-1-carboxylate?
The IUPAC name of methyl (3R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(methanesulfonamidomethyl)-3-methylpyrrolidine-1-carboxylate (CID 59885511) is methyl (3R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(methanesulfonamidomethyl)-3-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for methyl (3R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(methanesulfonamidomethyl)-3-methylpyrrolidine-1-carboxylate?
The canonical SMILES for methyl (3R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(methanesulfonamidomethyl)-3-methylpyrrolidine-1-carboxylate is COC(=O)N1CC(c2ccc(OC)c(OC3CCCC3)c2)[C@@](C)(CNS(C)(=O)=O)C1.
What is the InChIKey of methyl (3R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(methanesulfonamidomethyl)-3-methylpyrrolidine-1-carboxylate?
The InChIKey is MRIVOUIANBJOGA-LFABVHOISA-N. The full InChI is InChI=1S/C21H32N2O6S/c1-21(13-22-30(4,25)26)14-23(20(24)28-3)12-17(21)15-9-10-18(27-2)19(11-15)29-16-7-5-6-8-16/h9-11,16-17,22H,5-8,12-14H2,1-4H3/t17?,21-/m0/s1.
What are the key properties of methyl (3R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(methanesulfonamidomethyl)-3-methylpyrrolidine-1-carboxylate?
methyl (3R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(methanesulfonamidomethyl)-3-methylpyrrolidine-1-carboxylate has a molecular weight of 440.56 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(methanesulfonamidomethyl)-3-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 59885511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).