tert-butyl (3S,4R)-1-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-3-carboxylate

C28H37NO4 — CID 70096559

IUPACtert-butyl (3S,4R)-1-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-3-carboxylate
SMILESCOc1ccc([C@@H]2CN(Cc3ccccc3)C[C@H]2C(=O)OC(C)(C)C)cc1OC1CCCC1
InChIInChI=1S/C28H37NO4/c1-28(2,3)33-27(30)24-19-29(17-20-10-6-5-7-11-20)18-23(24)21-14-15-25(31-4)26(16-21)32-22-12-8-9-13-22/h5-7,10-11,14-16,22-24H,8-9,12-13,17-19H2,1-4H3/t23-,24+/m0/s1
InChIKeySQJAIZCTRWZGOZ-BJKOFHAPSA-N
MW451.61 g/mol
LogP5.57
Rot. Bonds7

About tert-butyl (3S,4R)-1-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-3-carboxylate

tert-butyl (3S,4R)-1-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-3-carboxylate (PubChem CID 70096559) has the molecular formula C28H37NO4 and a molecular weight of 451.61 g/mol. Its IUPAC name is tert-butyl (3S,4R)-1-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-1-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-3-carboxylate
PubChem CID70096559
Molecular FormulaC28H37NO4
Molecular Weight451.61 g/mol
Exact Mass451.27
IUPAC Nametert-butyl (3S,4R)-1-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-3-carboxylate
SMILESCOc1ccc([C@@H]2CN(Cc3ccccc3)C[C@H]2C(=O)OC(C)(C)C)cc1OC1CCCC1
InChIInChI=1S/C28H37NO4/c1-28(2,3)33-27(30)24-19-29(17-20-10-6-5-7-11-20)18-23(24)21-14-15-25(31-4)26(16-21)32-22-12-8-9-13-22/h5-7,10-11,14-16,22-24H,8-9,12-13,17-19H2,1-4H3/t23-,24+/m0/s1
InChIKeySQJAIZCTRWZGOZ-BJKOFHAPSA-N
XLogP5.57
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.61
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3S,4R)-1-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-3-yl]ethanone
CID 70093783
(3R,4R)-1-benzyl-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidine;ethanol
CID 142074552
[1-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-3-yl]methanol
CID 22915199
benzyl 2-[(3R,4R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidin-1-yl]acetate
CID 142074544
(3S,4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 67015224
methyl (3S)-1-carbamoyl-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-3-carboxylate
CID 58598219
1-[(3S,4S)-1-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidin-3-yl]ethanol
CID 59960710
benzyl 3-[(3R,4R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidin-1-yl]propanoate;ethanol
CID 142074413
(3R,4S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-methyl-N-phenylpyrrolidine-3-carboxamide
CID 122386187
ethylbenzene;methyl (3R,4R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidine-1-carboxylate
CID 142074393
(3R,4S)-1-carbamoyl-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 54097599
tert-butyl 3-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-1-carboxylate
CID 11726110

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-1-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-3-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-1-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-3-carboxylate (CID 70096559) is tert-butyl (3S,4R)-1-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-1-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-3-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-1-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-3-carboxylate is COc1ccc([C@@H]2CN(Cc3ccccc3)C[C@H]2C(=O)OC(C)(C)C)cc1OC1CCCC1.
What is the InChIKey of tert-butyl (3S,4R)-1-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-3-carboxylate?
The InChIKey is SQJAIZCTRWZGOZ-BJKOFHAPSA-N. The full InChI is InChI=1S/C28H37NO4/c1-28(2,3)33-27(30)24-19-29(17-20-10-6-5-7-11-20)18-23(24)21-14-15-25(31-4)26(16-21)32-22-12-8-9-13-22/h5-7,10-11,14-16,22-24H,8-9,12-13,17-19H2,1-4H3/t23-,24+/m0/s1.
What are the key properties of tert-butyl (3S,4R)-1-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-3-carboxylate?
tert-butyl (3S,4R)-1-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-3-carboxylate has a molecular weight of 451.61 g/mol, XLogP of 5.57, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-1-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 70096559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).