dimethyl (3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidine-1,3-dicarboxylate

C21H29NO6 — CID 10596608

IUPACdimethyl (3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidine-1,3-dicarboxylate
SMILESCOC(=O)N1C[C@@H](c2ccc(OC)c(OC3CCCC3)c2)[C@](C)(C(=O)OC)C1
InChIInChI=1S/C21H29NO6/c1-21(19(23)26-3)13-22(20(24)27-4)12-16(21)14-9-10-17(25-2)18(11-14)28-15-7-5-6-8-15/h9-11,15-16H,5-8,12-13H2,1-4H3/t16-,21+/m0/s1
InChIKeyGVLQLBNMZUZFAS-HRAATJIYSA-N
MW391.46 g/mol
LogP3.36
Rot. Bonds5

About dimethyl (3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidine-1,3-dicarboxylate

dimethyl (3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidine-1,3-dicarboxylate (PubChem CID 10596608) has the molecular formula C21H29NO6 and a molecular weight of 391.46 g/mol. Its IUPAC name is dimethyl (3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidine-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidine-1,3-dicarboxylate
PubChem CID10596608
Molecular FormulaC21H29NO6
Molecular Weight391.46 g/mol
Exact Mass391.20
IUPAC Namedimethyl (3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidine-1,3-dicarboxylate
SMILESCOC(=O)N1C[C@@H](c2ccc(OC)c(OC3CCCC3)c2)[C@](C)(C(=O)OC)C1
InChIInChI=1S/C21H29NO6/c1-21(19(23)26-3)13-22(20(24)27-4)12-16(21)14-9-10-17(25-2)18(11-14)28-15-7-5-6-8-15/h9-11,15-16H,5-8,12-13H2,1-4H3/t16-,21+/m0/s1
InChIKeyGVLQLBNMZUZFAS-HRAATJIYSA-N
XLogP3.36
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (3S)-3-(1-acetamidoethyl)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidine-1-carboxylate
CID 59885512
methyl (3R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(methanesulfonamidomethyl)-3-methylpyrrolidine-1-carboxylate
CID 59885511
methyl (3S)-3-(benzamidomethyl)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidine-1-carboxylate
CID 59885508
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
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
tert-butyl N-methylcarbamate;methyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidine-1-carboxylate
CID 142074579
ethylbenzene;methyl (3R,4R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidine-1-carboxylate
CID 142074393
2-amino-1-[4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]ethanone
CID 22246627
[1-[4-(3-cyclopentyloxy-4-methoxyphenyl)-3-(1-hydroxyethyl)-3-methylpyrrolidin-1-yl]-1-oxopropan-2-yl] acetate
CID 22246543

Frequently Asked Questions

What is the IUPAC name of dimethyl (3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidine-1,3-dicarboxylate?
The IUPAC name of dimethyl (3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidine-1,3-dicarboxylate (CID 10596608) is dimethyl (3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidine-1,3-dicarboxylate.
What is the SMILES notation for dimethyl (3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidine-1,3-dicarboxylate?
The canonical SMILES for dimethyl (3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidine-1,3-dicarboxylate is COC(=O)N1C[C@@H](c2ccc(OC)c(OC3CCCC3)c2)[C@](C)(C(=O)OC)C1.
What is the InChIKey of dimethyl (3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidine-1,3-dicarboxylate?
The InChIKey is GVLQLBNMZUZFAS-HRAATJIYSA-N. The full InChI is InChI=1S/C21H29NO6/c1-21(19(23)26-3)13-22(20(24)27-4)12-16(21)14-9-10-17(25-2)18(11-14)28-15-7-5-6-8-15/h9-11,15-16H,5-8,12-13H2,1-4H3/t16-,21+/m0/s1.
What are the key properties of dimethyl (3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidine-1,3-dicarboxylate?
dimethyl (3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidine-1,3-dicarboxylate has a molecular weight of 391.46 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidine-1,3-dicarboxylate is sourced from PubChem (CID 10596608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).