(2R)-1-[3-ethoxy-4-(pyridin-4-ylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid

C20H22N2O5 — CID 125148741

IUPAC(2R)-1-[3-ethoxy-4-(pyridin-4-ylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid
SMILESCCOc1cc(C(=O)N2CCC[C@@H]2C(=O)O)ccc1OCc1ccncc1
InChIInChI=1S/C20H22N2O5/c1-2-26-18-12-15(19(23)22-11-3-4-16(22)20(24)25)5-6-17(18)27-13-14-7-9-21-10-8-14/h5-10,12,16H,2-4,11,13H2,1H3,(H,24,25)/t16-/m1/s1
InChIKeyKLGMPOIUOKVIQH-MRXNPFEDSA-N
MW370.41 g/mol
LogP2.75
Rot. Bonds7

About (2R)-1-[3-ethoxy-4-(pyridin-4-ylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid

(2R)-1-[3-ethoxy-4-(pyridin-4-ylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 125148741) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is (2R)-1-[3-ethoxy-4-(pyridin-4-ylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[3-ethoxy-4-(pyridin-4-ylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID125148741
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Name(2R)-1-[3-ethoxy-4-(pyridin-4-ylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid
SMILESCCOc1cc(C(=O)N2CCC[C@@H]2C(=O)O)ccc1OCc1ccncc1
InChIInChI=1S/C20H22N2O5/c1-2-26-18-12-15(19(23)22-11-3-4-16(22)20(24)25)5-6-17(18)27-13-14-7-9-21-10-8-14/h5-10,12,16H,2-4,11,13H2,1H3,(H,24,25)/t16-/m1/s1
InChIKeyKLGMPOIUOKVIQH-MRXNPFEDSA-N
XLogP2.75
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-(3-ethoxy-4-methoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 61137975
(2S)-1-[4-(pyridin-4-ylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid
CID 119365774
[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[3-ethoxy-4-(pyridin-4-ylmethoxy)phenyl]methanone
CID 124592250
[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]-[(2R)-2-phenylpyrrolidin-1-yl]methanone
CID 39688623
2-[4-[3-ethoxy-4-(pyridin-4-ylmethoxy)benzoyl]piperazin-1-yl]-1-(2-methylpiperidin-1-yl)ethanone
CID 55575041
(2S)-1-(4-ethoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 818098
1-(3-chloro-4-pyridin-4-yloxybenzoyl)pyrrolidine-2-carboxylic acid
CID 126769558
2-[2-ethoxy-4-[2-(methylcarbamoyl)pyrrolidine-1-carbonyl]phenoxy]acetic acid
CID 119182696
2-[2-ethoxy-4-[(2R)-2-(methylcarbamoyl)pyrrolidine-1-carbonyl]phenoxy]acetic acid
CID 125152075
[3-ethoxy-4-(pyridin-4-ylmethoxy)phenyl]-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 55576530
[(2S)-2-(aminomethyl)piperidin-1-yl]-[3-ethoxy-4-(pyridin-3-ylmethoxy)phenyl]methanone
CID 124573443
1-[3-ethoxy-4-(pyridin-4-ylmethoxy)benzoyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 55815547

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[3-ethoxy-4-(pyridin-4-ylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[3-ethoxy-4-(pyridin-4-ylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid (CID 125148741) is (2R)-1-[3-ethoxy-4-(pyridin-4-ylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[3-ethoxy-4-(pyridin-4-ylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[3-ethoxy-4-(pyridin-4-ylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid is CCOc1cc(C(=O)N2CCC[C@@H]2C(=O)O)ccc1OCc1ccncc1.
What is the InChIKey of (2R)-1-[3-ethoxy-4-(pyridin-4-ylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is KLGMPOIUOKVIQH-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-2-26-18-12-15(19(23)22-11-3-4-16(22)20(24)25)5-6-17(18)27-13-14-7-9-21-10-8-14/h5-10,12,16H,2-4,11,13H2,1H3,(H,24,25)/t16-/m1/s1.
What are the key properties of (2R)-1-[3-ethoxy-4-(pyridin-4-ylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid?
(2R)-1-[3-ethoxy-4-(pyridin-4-ylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 370.41 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[3-ethoxy-4-(pyridin-4-ylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 125148741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).