(3S)-1-[3-(2-methoxyethoxy)benzoyl]-3-methylpyrrolidine-3-carboxylic acid

C16H21NO5 — CID 125149673

IUPAC(3S)-1-[3-(2-methoxyethoxy)benzoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCOCCOc1cccc(C(=O)N2CC[C@](C)(C(=O)O)C2)c1
InChIInChI=1S/C16H21NO5/c1-16(15(19)20)6-7-17(11-16)14(18)12-4-3-5-13(10-12)22-9-8-21-2/h3-5,10H,6-9,11H2,1-2H3,(H,19,20)/t16-/m0/s1
InChIKeyRNEQNVCRDGQKMT-INIZCTEOSA-N
MW307.35 g/mol
LogP1.65
Rot. Bonds6

About (3S)-1-[3-(2-methoxyethoxy)benzoyl]-3-methylpyrrolidine-3-carboxylic acid

(3S)-1-[3-(2-methoxyethoxy)benzoyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 125149673) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is (3S)-1-[3-(2-methoxyethoxy)benzoyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[3-(2-methoxyethoxy)benzoyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID125149673
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name(3S)-1-[3-(2-methoxyethoxy)benzoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCOCCOc1cccc(C(=O)N2CC[C@](C)(C(=O)O)C2)c1
InChIInChI=1S/C16H21NO5/c1-16(15(19)20)6-7-17(11-16)14(18)12-4-3-5-13(10-12)22-9-8-21-2/h3-5,10H,6-9,11H2,1-2H3,(H,19,20)/t16-/m0/s1
InChIKeyRNEQNVCRDGQKMT-INIZCTEOSA-N
XLogP1.65
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.65
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

(3S)-1-(3-methoxybenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 95020177
(3R)-3-methyl-1-[3-(1,3-thiazol-4-ylmethoxy)benzoyl]pyrrolidine-3-carboxylic acid
CID 124695731
(3S)-1-(3-cyclopentyloxybenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 125133759
[4-[3-(2-phenoxyethoxy)benzoyl]piperazin-1-yl]-[3-(2-phenoxyethoxy)phenyl]methanone
CID 4955546
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3-propoxyphenyl)methanone
CID 120808403
[(3S,5S)-3,5-dimethylpiperazin-1-yl]-[3-(2-methoxyethoxy)phenyl]methanone
CID 124589051
3-methyl-1-(3-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 63142915
(3R)-1-[4-(3-fluorophenoxy)butanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124692495
1-[3-(2-ethoxyphenyl)benzoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 120529326
[4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-(3-prop-2-enoxyphenyl)methanone
CID 156607304
1,4-diazepan-1-yl-[3-(2-methoxyethoxy)phenyl]methanone
CID 119414051
3-methyl-1-(pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 63142817

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[3-(2-methoxyethoxy)benzoyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[3-(2-methoxyethoxy)benzoyl]-3-methylpyrrolidine-3-carboxylic acid (CID 125149673) is (3S)-1-[3-(2-methoxyethoxy)benzoyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[3-(2-methoxyethoxy)benzoyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[3-(2-methoxyethoxy)benzoyl]-3-methylpyrrolidine-3-carboxylic acid is COCCOc1cccc(C(=O)N2CC[C@](C)(C(=O)O)C2)c1.
What is the InChIKey of (3S)-1-[3-(2-methoxyethoxy)benzoyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is RNEQNVCRDGQKMT-INIZCTEOSA-N. The full InChI is InChI=1S/C16H21NO5/c1-16(15(19)20)6-7-17(11-16)14(18)12-4-3-5-13(10-12)22-9-8-21-2/h3-5,10H,6-9,11H2,1-2H3,(H,19,20)/t16-/m0/s1.
What are the key properties of (3S)-1-[3-(2-methoxyethoxy)benzoyl]-3-methylpyrrolidine-3-carboxylic acid?
(3S)-1-[3-(2-methoxyethoxy)benzoyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 307.35 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[3-(2-methoxyethoxy)benzoyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 125149673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).