(3S,4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid

C25H29NO6 — CID 67015224

IUPAC(3S,4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
SMILESCOc1ccc([C@@H]2CN(C(=O)OCc3ccccc3)C[C@H]2C(=O)O)cc1OC1CCCC1
InChIInChI=1S/C25H29NO6/c1-30-22-12-11-18(13-23(22)32-19-9-5-6-10-19)20-14-26(15-21(20)24(27)28)25(29)31-16-17-7-3-2-4-8-17/h2-4,7-8,11-13,19-21H,5-6,9-10,14-16H2,1H3,(H,27,28)/t20-,21+/m0/s1
InChIKeyXBHMIUPVMRSSPN-LEWJYISDSA-N
MW439.51 g/mol
LogP4.45
Rot. Bonds7

About (3S,4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid

(3S,4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid (PubChem CID 67015224) has the molecular formula C25H29NO6 and a molecular weight of 439.51 g/mol. Its IUPAC name is (3S,4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
PubChem CID67015224
Molecular FormulaC25H29NO6
Molecular Weight439.51 g/mol
Exact Mass439.20
IUPAC Name(3S,4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
SMILESCOc1ccc([C@@H]2CN(C(=O)OCc3ccccc3)C[C@H]2C(=O)O)cc1OC1CCCC1
InChIInChI=1S/C25H29NO6/c1-30-22-12-11-18(13-23(22)32-19-9-5-6-10-19)20-14-26(15-21(20)24(27)28)25(29)31-16-17-7-3-2-4-8-17/h2-4,7-8,11-13,19-21H,5-6,9-10,14-16H2,1H3,(H,27,28)/t20-,21+/m0/s1
InChIKeyXBHMIUPVMRSSPN-LEWJYISDSA-N
XLogP4.45
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4S)-1-carbamoyl-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 54097599
4-(3-cyclopentyloxy-4-methoxyphenyl)-1-propan-2-yloxycarbonylpyrrolidine-3-carboxylic acid
CID 22915275
ethylbenzene;methyl (3R,4R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidine-1-carboxylate
CID 142074393
benzyl 2-[(3R,4R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidin-1-yl]acetate
CID 142074544
methyl (3S)-1-carbamoyl-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-3-carboxylate
CID 58598219
methyl (3R,4S)-3-acetyl-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-1-carboxylate
CID 54485183
benzyl N-[2-[(3R,4R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate;ethane
CID 142074559
1-[(3S,4R)-1-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-3-yl]ethanone
CID 70093783
benzyl 3-[(3R,4R)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4-methylpyrrolidin-1-yl]propanoate;ethanol
CID 142074413
tert-butyl (3S,4R)-1-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-3-carboxylate
CID 70096559
naphthalen-2-ylmethyl 2-(3-cyclopentyloxy-4-methoxyphenyl)morpholine-4-carboxylate
CID 139815956
(3R,4S)-1-phenylmethoxycarbonyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 171363974

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid (CID 67015224) is (3S,4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid is COc1ccc([C@@H]2CN(C(=O)OCc3ccccc3)C[C@H]2C(=O)O)cc1OC1CCCC1.
What is the InChIKey of (3S,4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid?
The InChIKey is XBHMIUPVMRSSPN-LEWJYISDSA-N. The full InChI is InChI=1S/C25H29NO6/c1-30-22-12-11-18(13-23(22)32-19-9-5-6-10-19)20-14-26(15-21(20)24(27)28)25(29)31-16-17-7-3-2-4-8-17/h2-4,7-8,11-13,19-21H,5-6,9-10,14-16H2,1H3,(H,27,28)/t20-,21+/m0/s1.
What are the key properties of (3S,4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid?
(3S,4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid has a molecular weight of 439.51 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 67015224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).