(3S,4S)-1-[2-(2-ethoxyethoxy)benzoyl]-4-methylpyrrolidine-3-carboxylic acid

C17H23NO5 — CID 120953153

IUPAC(3S,4S)-1-[2-(2-ethoxyethoxy)benzoyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCCOCCOc1ccccc1C(=O)N1C[C@@H](C)[C@H](C(=O)O)C1
InChIInChI=1S/C17H23NO5/c1-3-22-8-9-23-15-7-5-4-6-13(15)16(19)18-10-12(2)14(11-18)17(20)21/h4-7,12,14H,3,8-11H2,1-2H3,(H,20,21)/t12-,14-/m1/s1
InChIKeyCDXPUIZDPYBFFY-TZMCWYRMSA-N
MW321.37 g/mol
LogP1.89
Rot. Bonds7

About (3S,4S)-1-[2-(2-ethoxyethoxy)benzoyl]-4-methylpyrrolidine-3-carboxylic acid

(3S,4S)-1-[2-(2-ethoxyethoxy)benzoyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 120953153) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is (3S,4S)-1-[2-(2-ethoxyethoxy)benzoyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[2-(2-ethoxyethoxy)benzoyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID120953153
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Name(3S,4S)-1-[2-(2-ethoxyethoxy)benzoyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCCOCCOc1ccccc1C(=O)N1C[C@@H](C)[C@H](C(=O)O)C1
InChIInChI=1S/C17H23NO5/c1-3-22-8-9-23-15-7-5-4-6-13(15)16(19)18-10-12(2)14(11-18)17(20)21/h4-7,12,14H,3,8-11H2,1-2H3,(H,20,21)/t12-,14-/m1/s1
InChIKeyCDXPUIZDPYBFFY-TZMCWYRMSA-N
XLogP1.89
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[2-(2-ethoxyethoxy)benzoyl]morpholine-2-carboxylic acid
CID 119238984
[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[2-(2-ethoxyethoxy)phenyl]methanone
CID 133126045
(3S,4S)-1-(2-ethoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120949156
(3-amino-4-methylpyrrolidin-1-yl)-(2-ethoxyphenyl)methanone
CID 103576058
(3S,4S)-4-methyl-1-[2-[(6-methylimidazo[1,2-a]pyridin-2-yl)methoxy]benzoyl]pyrrolidine-3-carboxylic acid
CID 122112307
1-[2-(2-methoxyethoxy)benzoyl]-5-methylpiperidine-3-carboxylic acid
CID 122119800
(3S,4S)-1-[2-[2-(dimethylamino)ethoxy]benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950342
1-(2-fluorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 55228026
3-[(3R)-1-[2-(2-ethoxyethoxy)benzoyl]piperidin-3-yl]benzoic acid
CID 97194543
4-methyl-1-(2-methylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid
CID 63721880
9-[2-(2-ethoxyethoxy)benzoyl]-4-hydroxy-2-methyl-2,9-diazaspiro[5.5]undecan-1-one
CID 171910343
(3R,4S)-4-hydroxy-1-[2-(2-phenylethoxy)benzoyl]piperidine-3-carboxylic acid
CID 165423477

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-(2-ethoxyethoxy)benzoyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[2-(2-ethoxyethoxy)benzoyl]-4-methylpyrrolidine-3-carboxylic acid (CID 120953153) is (3S,4S)-1-[2-(2-ethoxyethoxy)benzoyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[2-(2-ethoxyethoxy)benzoyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[2-(2-ethoxyethoxy)benzoyl]-4-methylpyrrolidine-3-carboxylic acid is CCOCCOc1ccccc1C(=O)N1C[C@@H](C)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-1-[2-(2-ethoxyethoxy)benzoyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is CDXPUIZDPYBFFY-TZMCWYRMSA-N. The full InChI is InChI=1S/C17H23NO5/c1-3-22-8-9-23-15-7-5-4-6-13(15)16(19)18-10-12(2)14(11-18)17(20)21/h4-7,12,14H,3,8-11H2,1-2H3,(H,20,21)/t12-,14-/m1/s1.
What are the key properties of (3S,4S)-1-[2-(2-ethoxyethoxy)benzoyl]-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-[2-(2-ethoxyethoxy)benzoyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 321.37 g/mol, XLogP of 1.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-(2-ethoxyethoxy)benzoyl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120953153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).