(3R,4R)-1-(4-ethoxycyclohexyl)-3-methoxy-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid

C21H31NO5 — CID 130195756

IUPAC(3R,4R)-1-(4-ethoxycyclohexyl)-3-methoxy-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCCOC1CCC(N2C[C@@H](c3ccc(OC)cc3)[C@](OC)(C(=O)O)C2)CC1
InChIInChI=1S/C21H31NO5/c1-4-27-18-11-7-16(8-12-18)22-13-19(21(14-22,26-3)20(23)24)15-5-9-17(25-2)10-6-15/h5-6,9-10,16,18-19H,4,7-8,11-14H2,1-3H3,(H,23,24)/t16?,18?,19-,21-/m0/s1
InChIKeyOYUUVFMJRMZQPZ-JBZVSFTFSA-N
MW377.48 g/mol
LogP2.91
Rot. Bonds7

About (3R,4R)-1-(4-ethoxycyclohexyl)-3-methoxy-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid

(3R,4R)-1-(4-ethoxycyclohexyl)-3-methoxy-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 130195756) has the molecular formula C21H31NO5 and a molecular weight of 377.48 g/mol. Its IUPAC name is (3R,4R)-1-(4-ethoxycyclohexyl)-3-methoxy-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-1-(4-ethoxycyclohexyl)-3-methoxy-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
PubChem CID130195756
Molecular FormulaC21H31NO5
Molecular Weight377.48 g/mol
Exact Mass377.22
IUPAC Name(3R,4R)-1-(4-ethoxycyclohexyl)-3-methoxy-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCCOC1CCC(N2C[C@@H](c3ccc(OC)cc3)[C@](OC)(C(=O)O)C2)CC1
InChIInChI=1S/C21H31NO5/c1-4-27-18-11-7-16(8-12-18)22-13-19(21(14-22,26-3)20(23)24)15-5-9-17(25-2)10-6-15/h5-6,9-10,16,18-19H,4,7-8,11-14H2,1-3H3,(H,23,24)/t16?,18?,19-,21-/m0/s1
InChIKeyOYUUVFMJRMZQPZ-JBZVSFTFSA-N
XLogP2.91
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4R)-3-ethoxy-1-(4-methoxycyclohexyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 118551205
(3R,4R)-1-cyclopentyl-3-ethoxy-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 118551204
(3R)-1-cyclopentyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 155019917
2-[2-[(3S,5S)-1-[(3R,4R)-1-(4-ethoxycyclohexyl)-3-methoxy-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-5-(methoxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 126736892
methyl (3R,4R)-1-cyclohexyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carboxylate
CID 130187181
2-(4-methoxyphenyl)bicyclo[1.1.1]pentane-1,3-dicarboxylic acid
CID 174158364
(1R,4R,5R)-5-(4-methoxyphenyl)-2-methyl-2-azabicyclo[2.2.2]octane-5-carboxylic acid
CID 129453139
diethyl 1-acetyl-3-(4-methoxyphenyl)pyrrolidine-2,2-dicarboxylate
CID 10021599
1-[2-[(3S,5S)-5-(ethoxymethyl)-1-[(3S,4S)-1-(4-methoxycyclohexyl)-4-(4-methoxyphenyl)-3-methylpyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 126749502
[(2R)-1-(hydroxymethyl)-2-(4-methoxyphenyl)cyclopropyl]methanol
CID 121001967
2-ethyl-3-(4-methoxyphenyl)-2-methylcyclobutan-1-one
CID 81416060
1-amino-4-(4-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 22145272

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-(4-ethoxycyclohexyl)-3-methoxy-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-1-(4-ethoxycyclohexyl)-3-methoxy-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid (CID 130195756) is (3R,4R)-1-(4-ethoxycyclohexyl)-3-methoxy-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-1-(4-ethoxycyclohexyl)-3-methoxy-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-1-(4-ethoxycyclohexyl)-3-methoxy-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid is CCOC1CCC(N2C[C@@H](c3ccc(OC)cc3)[C@](OC)(C(=O)O)C2)CC1.
What is the InChIKey of (3R,4R)-1-(4-ethoxycyclohexyl)-3-methoxy-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is OYUUVFMJRMZQPZ-JBZVSFTFSA-N. The full InChI is InChI=1S/C21H31NO5/c1-4-27-18-11-7-16(8-12-18)22-13-19(21(14-22,26-3)20(23)24)15-5-9-17(25-2)10-6-15/h5-6,9-10,16,18-19H,4,7-8,11-14H2,1-3H3,(H,23,24)/t16?,18?,19-,21-/m0/s1.
What are the key properties of (3R,4R)-1-(4-ethoxycyclohexyl)-3-methoxy-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
(3R,4R)-1-(4-ethoxycyclohexyl)-3-methoxy-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 377.48 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-(4-ethoxycyclohexyl)-3-methoxy-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 130195756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).