(2S)-1-(4-ethoxybenzoyl)pyrrolidine-2-carboxylic acid

C14H17NO4 — CID 818098

IUPAC(2S)-1-(4-ethoxybenzoyl)pyrrolidine-2-carboxylic acid
SMILESCCOc1ccc(C(=O)N2CCC[C@H]2C(=O)O)cc1
InChIInChI=1S/C14H17NO4/c1-2-19-11-7-5-10(6-8-11)13(16)15-9-3-4-12(15)14(17)18/h5-8,12H,2-4,9H2,1H3,(H,17,18)/t12-/m0/s1
InChIKeyXBFYBYXKIUSYHL-LBPRGKRZSA-N
MW263.29 g/mol
LogP1.77
Rot. Bonds4

About (2S)-1-(4-ethoxybenzoyl)pyrrolidine-2-carboxylic acid

(2S)-1-(4-ethoxybenzoyl)pyrrolidine-2-carboxylic acid (PubChem CID 818098) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is (2S)-1-(4-ethoxybenzoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(4-ethoxybenzoyl)pyrrolidine-2-carboxylic acid
PubChem CID818098
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name(2S)-1-(4-ethoxybenzoyl)pyrrolidine-2-carboxylic acid
SMILESCCOc1ccc(C(=O)N2CCC[C@H]2C(=O)O)cc1
InChIInChI=1S/C14H17NO4/c1-2-19-11-7-5-10(6-8-11)13(16)15-9-3-4-12(15)14(17)18/h5-8,12H,2-4,9H2,1H3,(H,17,18)/t12-/m0/s1
InChIKeyXBFYBYXKIUSYHL-LBPRGKRZSA-N
XLogP1.77
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-[4-(cyclopropylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid
CID 119370683
(2R)-1-[4-(2,2,2-trifluoroethoxy)benzoyl]pyrrolidine-2-carboxylic acid
CID 119371054
(2R)-N-cyclopropyl-1-(4-ethoxybenzoyl)pyrrolidine-2-carboxamide
CID 94061711
(2S)-1-(3-ethoxy-4-methoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 61137975
(2S)-1-benzoyl-N-(4-ethoxyphenyl)pyrrolidine-2-carboxamide
CID 92668241
1-[4-(4-decoxybenzoyl)oxybenzoyl]pyrrolidine-2-carboxylic acid
CID 19857694
1-[(4-ethoxyphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 23607540
(2S)-1-[4-(pyridin-4-ylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid
CID 119365774
(2R)-1-[4-[(2R)-2-acetylpyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 59403363
1-[4-(diethylamino)benzoyl]pyrrolidine-2-carboxylic acid
CID 43355562
(2S)-1-[4-(pyridin-2-ylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid
CID 125147794
1-[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid
CID 119355909

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-ethoxybenzoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(4-ethoxybenzoyl)pyrrolidine-2-carboxylic acid (CID 818098) is (2S)-1-(4-ethoxybenzoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(4-ethoxybenzoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(4-ethoxybenzoyl)pyrrolidine-2-carboxylic acid is CCOc1ccc(C(=O)N2CCC[C@H]2C(=O)O)cc1.
What is the InChIKey of (2S)-1-(4-ethoxybenzoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is XBFYBYXKIUSYHL-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H17NO4/c1-2-19-11-7-5-10(6-8-11)13(16)15-9-3-4-12(15)14(17)18/h5-8,12H,2-4,9H2,1H3,(H,17,18)/t12-/m0/s1.
What are the key properties of (2S)-1-(4-ethoxybenzoyl)pyrrolidine-2-carboxylic acid?
(2S)-1-(4-ethoxybenzoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 263.29 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-ethoxybenzoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 818098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).