(3R,4R)-3-ethoxy-1-(4-methoxycyclohexyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid

C21H31NO5 — CID 118551205

IUPAC(3R,4R)-3-ethoxy-1-(4-methoxycyclohexyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCCO[C@@]1(C(=O)O)CN(C2CCC(OC)CC2)C[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C21H31NO5/c1-4-27-21(20(23)24)14-22(16-7-11-18(26-3)12-8-16)13-19(21)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
InChIKeyLOXBKEZPOHXFPP-JBZVSFTFSA-N
MW377.48 g/mol
LogP2.91
Rot. Bonds7

About (3R,4R)-3-ethoxy-1-(4-methoxycyclohexyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid

(3R,4R)-3-ethoxy-1-(4-methoxycyclohexyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 118551205) has the molecular formula C21H31NO5 and a molecular weight of 377.48 g/mol. Its IUPAC name is (3R,4R)-3-ethoxy-1-(4-methoxycyclohexyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-3-ethoxy-1-(4-methoxycyclohexyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
PubChem CID118551205
Molecular FormulaC21H31NO5
Molecular Weight377.48 g/mol
Exact Mass377.22
IUPAC Name(3R,4R)-3-ethoxy-1-(4-methoxycyclohexyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCCO[C@@]1(C(=O)O)CN(C2CCC(OC)CC2)C[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C21H31NO5/c1-4-27-21(20(23)24)14-22(16-7-11-18(26-3)12-8-16)13-19(21)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
InChIKeyLOXBKEZPOHXFPP-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)-1-cyclopentyl-3-ethoxy-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 118551204
(3R,4R)-1-(4-ethoxycyclohexyl)-3-methoxy-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 130195756
(3R)-1-cyclopentyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 155019917
methyl (3R,4R)-1-cyclohexyl-3-fluoro-4-(4-methoxyphenyl)pyrrolidine-3-carboxylate
CID 130187181
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
4-[2-[(3S,4R)-1-[(3R,4R)-3-fluoro-1-(4-methoxycyclohexyl)-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(hydroxymethyl)pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]benzoic acid
CID 130195878
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
[(2R)-1-(hydroxymethyl)-2-(4-methoxyphenyl)cyclopropyl]methanol
CID 121001967
N-[(4-methoxyphenyl)methyl]-4-(3-methoxypyrrolidin-1-yl)piperidine-1-carboxamide
CID 134161071
2-(4-methoxyphenyl)bicyclo[1.1.1]pentane-1,3-dicarboxylic acid
CID 174158364
1-[5-chloro-2-[(3S,4R)-1-[(3R,4R)-3-fluoro-1-(4-methoxycyclohexyl)-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-(methoxymethyl)pyrrolidin-3-yl]phenyl]-N-methylpiperidine-4-carboxamide
CID 130195818
(2R)-2-(4-methoxycyclohexyl)-1-(4-methoxyphenyl)butan-1-one
CID 6993745

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-ethoxy-1-(4-methoxycyclohexyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-3-ethoxy-1-(4-methoxycyclohexyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid (CID 118551205) is (3R,4R)-3-ethoxy-1-(4-methoxycyclohexyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-3-ethoxy-1-(4-methoxycyclohexyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-3-ethoxy-1-(4-methoxycyclohexyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid is CCO[C@@]1(C(=O)O)CN(C2CCC(OC)CC2)C[C@H]1c1ccc(OC)cc1.
What is the InChIKey of (3R,4R)-3-ethoxy-1-(4-methoxycyclohexyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is LOXBKEZPOHXFPP-JBZVSFTFSA-N. The full InChI is InChI=1S/C21H31NO5/c1-4-27-21(20(23)24)14-22(16-7-11-18(26-3)12-8-16)13-19(21)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)-3-ethoxy-1-(4-methoxycyclohexyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid?
(3R,4R)-3-ethoxy-1-(4-methoxycyclohexyl)-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)-3-ethoxy-1-(4-methoxycyclohexyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 118551205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).