(2S)-1-(3-ethoxy-4-methoxybenzoyl)pyrrolidine-2-carboxylic acid

C15H19NO5 — CID 61137975

IUPAC(2S)-1-(3-ethoxy-4-methoxybenzoyl)pyrrolidine-2-carboxylic acid
SMILESCCOc1cc(C(=O)N2CCC[C@H]2C(=O)O)ccc1OC
InChIInChI=1S/C15H19NO5/c1-3-21-13-9-10(6-7-12(13)20-2)14(17)16-8-4-5-11(16)15(18)19/h6-7,9,11H,3-5,8H2,1-2H3,(H,18,19)/t11-/m0/s1
InChIKeyPPZSDMLQRLONGW-NSHDSACASA-N
MW293.32 g/mol
LogP1.78
Rot. Bonds5

About (2S)-1-(3-ethoxy-4-methoxybenzoyl)pyrrolidine-2-carboxylic acid

(2S)-1-(3-ethoxy-4-methoxybenzoyl)pyrrolidine-2-carboxylic acid (PubChem CID 61137975) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is (2S)-1-(3-ethoxy-4-methoxybenzoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(3-ethoxy-4-methoxybenzoyl)pyrrolidine-2-carboxylic acid
PubChem CID61137975
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name(2S)-1-(3-ethoxy-4-methoxybenzoyl)pyrrolidine-2-carboxylic acid
SMILESCCOc1cc(C(=O)N2CCC[C@H]2C(=O)O)ccc1OC
InChIInChI=1S/C15H19NO5/c1-3-21-13-9-10(6-7-12(13)20-2)14(17)16-8-4-5-11(16)15(18)19/h6-7,9,11H,3-5,8H2,1-2H3,(H,18,19)/t11-/m0/s1
InChIKeyPPZSDMLQRLONGW-NSHDSACASA-N
XLogP1.78
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-(4-fluoro-3-methoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 81283582
(2R)-1-[3-ethoxy-4-(pyridin-4-ylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid
CID 125148741
(2S)-1-(4-ethoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 818098
(2S)-1-(3-cyano-4-methoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 53215729
(2R)-1-(3-fluoro-4-methoxybenzoyl)piperidine-2-carboxylic acid
CID 79034351
1-(3-ethoxy-4-methoxybenzoyl)piperidine-3-carboxylic acid
CID 45429428
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
(2R)-1-(2-ethoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 28819596
1-[2-(4-methoxy-3-propoxyphenyl)-2-oxoacetyl]piperidine-2-carboxylic acid
CID 121296315
1-(3,5-dimethoxy-4-phenylmethoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 119355480
1-(3,4-dimethoxybenzoyl)pyrrolidine-2-carbaldehyde
CID 74552344

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-ethoxy-4-methoxybenzoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(3-ethoxy-4-methoxybenzoyl)pyrrolidine-2-carboxylic acid (CID 61137975) is (2S)-1-(3-ethoxy-4-methoxybenzoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(3-ethoxy-4-methoxybenzoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(3-ethoxy-4-methoxybenzoyl)pyrrolidine-2-carboxylic acid is CCOc1cc(C(=O)N2CCC[C@H]2C(=O)O)ccc1OC.
What is the InChIKey of (2S)-1-(3-ethoxy-4-methoxybenzoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is PPZSDMLQRLONGW-NSHDSACASA-N. The full InChI is InChI=1S/C15H19NO5/c1-3-21-13-9-10(6-7-12(13)20-2)14(17)16-8-4-5-11(16)15(18)19/h6-7,9,11H,3-5,8H2,1-2H3,(H,18,19)/t11-/m0/s1.
What are the key properties of (2S)-1-(3-ethoxy-4-methoxybenzoyl)pyrrolidine-2-carboxylic acid?
(2S)-1-(3-ethoxy-4-methoxybenzoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 293.32 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3-ethoxy-4-methoxybenzoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 61137975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).