ethylbenzene;methyl (3R,4R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidine-1-carboxylate

C27H37NO4 — CID 142074393

IUPACethylbenzene;methyl (3R,4R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidine-1-carboxylate
SMILESCCc1ccccc1.COC(=O)N1C[C@H](C)[C@H](c2ccc(OC)c(OC3CCCC3)c2)C1
InChIInChI=1S/C19H27NO4.C8H10/c1-13-11-20(19(21)23-3)12-16(13)14-8-9-17(22-2)18(10-14)24-15-6-4-5-7-15;1-2-8-6-4-3-5-7-8/h8-10,13,15-16H,4-7,11-12H2,1-3H3;3-7H,2H2,1H3/t13-,16+;/m0./s1
InChIKeyWREFBCRSJXVTIC-MELYUZJYSA-N
MW439.60 g/mol
LogP6.07
Rot. Bonds5

About ethylbenzene;methyl (3R,4R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidine-1-carboxylate

ethylbenzene;methyl (3R,4R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidine-1-carboxylate (PubChem CID 142074393) has the molecular formula C27H37NO4 and a molecular weight of 439.60 g/mol. Its IUPAC name is ethylbenzene;methyl (3R,4R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameethylbenzene;methyl (3R,4R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidine-1-carboxylate
PubChem CID142074393
Molecular FormulaC27H37NO4
Molecular Weight439.60 g/mol
Exact Mass439.27
IUPAC Nameethylbenzene;methyl (3R,4R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidine-1-carboxylate
SMILESCCc1ccccc1.COC(=O)N1C[C@H](C)[C@H](c2ccc(OC)c(OC3CCCC3)c2)C1
InChIInChI=1S/C19H27NO4.C8H10/c1-13-11-20(19(21)23-3)12-16(13)14-8-9-17(22-2)18(10-14)24-15-6-4-5-7-15;1-2-8-6-4-3-5-7-8/h8-10,13,15-16H,4-7,11-12H2,1-3H3;3-7H,2H2,1H3/t13-,16+;/m0./s1
InChIKeyWREFBCRSJXVTIC-MELYUZJYSA-N
XLogP6.07
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.60
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-methylcarbamate;methyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidine-1-carboxylate
CID 142074579
benzyl N-[2-[(3R,4R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate;ethane
CID 142074559
(3S,4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 67015224
(3R,4R)-1-benzyl-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidine;ethanol
CID 142074552
benzyl 2-[(3R,4R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidin-1-yl]acetate
CID 142074544
methyl (3R,4S)-3-acetyl-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-1-carboxylate
CID 54485183
benzyl 3-[(3R,4R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidin-1-yl]propanoate;ethanol
CID 142074413
4-(3-cyclopentyloxy-4-methoxyphenyl)-1-propan-2-yloxycarbonylpyrrolidine-3-carboxylic acid
CID 22915275
(3R,4S)-1-carbamoyl-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 54097599
dimethyl (3S,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidine-1,3-dicarboxylate
CID 10596608
1-[(3S,4R)-1-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-3-yl]ethanone
CID 70093783
methyl (3S)-1-carbamoyl-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-3-carboxylate
CID 58598219

Frequently Asked Questions

What is the IUPAC name of ethylbenzene;methyl (3R,4R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidine-1-carboxylate?
The IUPAC name of ethylbenzene;methyl (3R,4R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidine-1-carboxylate (CID 142074393) is ethylbenzene;methyl (3R,4R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for ethylbenzene;methyl (3R,4R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidine-1-carboxylate?
The canonical SMILES for ethylbenzene;methyl (3R,4R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidine-1-carboxylate is CCc1ccccc1.COC(=O)N1C[C@H](C)[C@H](c2ccc(OC)c(OC3CCCC3)c2)C1.
What is the InChIKey of ethylbenzene;methyl (3R,4R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidine-1-carboxylate?
The InChIKey is WREFBCRSJXVTIC-MELYUZJYSA-N. The full InChI is InChI=1S/C19H27NO4.C8H10/c1-13-11-20(19(21)23-3)12-16(13)14-8-9-17(22-2)18(10-14)24-15-6-4-5-7-15;1-2-8-6-4-3-5-7-8/h8-10,13,15-16H,4-7,11-12H2,1-3H3;3-7H,2H2,1H3/t13-,16+;/m0./s1.
What are the key properties of ethylbenzene;methyl (3R,4R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidine-1-carboxylate?
ethylbenzene;methyl (3R,4R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidine-1-carboxylate has a molecular weight of 439.60 g/mol, XLogP of 6.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethylbenzene;methyl (3R,4R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 142074393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).