1-[2-[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid

C21H30N2O5 — CID 22679944

IUPAC1-[2-[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCOc1cc(CCN2CC(C(=O)O)CC2=O)ccc1OCCN1CCCCC1
InChIInChI=1S/C21H30N2O5/c1-27-19-13-16(7-10-23-15-17(21(25)26)14-20(23)24)5-6-18(19)28-12-11-22-8-3-2-4-9-22/h5-6,13,17H,2-4,7-12,14-15H2,1H3,(H,25,26)
InChIKeyMUHXQMPHVPDDIO-UHFFFAOYSA-N
MW390.48 g/mol
LogP2.04
Rot. Bonds9

About 1-[2-[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid

1-[2-[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 22679944) has the molecular formula C21H30N2O5 and a molecular weight of 390.48 g/mol. Its IUPAC name is 1-[2-[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID22679944
Molecular FormulaC21H30N2O5
Molecular Weight390.48 g/mol
Exact Mass390.22
IUPAC Name1-[2-[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCOc1cc(CCN2CC(C(=O)O)CC2=O)ccc1OCCN1CCCCC1
InChIInChI=1S/C21H30N2O5/c1-27-19-13-16(7-10-23-15-17(21(25)26)14-20(23)24)5-6-18(19)28-12-11-22-8-3-2-4-9-22/h5-6,13,17H,2-4,7-12,14-15H2,1H3,(H,25,26)
InChIKeyMUHXQMPHVPDDIO-UHFFFAOYSA-N
XLogP2.04
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-oxo-1-[2-[4-(2-piperidin-1-ylethoxy)phenyl]ethyl]pyrrolidine-3-carboxylic acid
CID 22686439
1-[2-[4-methoxy-3-(3-phenylpropoxy)phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 20990714
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 4963915
methyl 1-[2-(4-ethoxy-3-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylate
CID 168693183
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]pyrrolidine-3-carboxamide
CID 108762043
4-(4-aminopiperidine-1-carbonyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-2-one
CID 119376087
4-(3-aminopiperidine-1-carbonyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-2-one
CID 119380855
1-[[3-methoxy-4-(2-phenoxyethoxy)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 22685140
(3S)-1-[(4-ethoxy-3-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 9146761
3-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid
CID 20990596
1-[2-[3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 22686462
1-[2-(3,4-dimethoxyphenyl)ethyl]-N,N-bis(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide
CID 55348796

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid (CID 22679944) is 1-[2-[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid is COc1cc(CCN2CC(C(=O)O)CC2=O)ccc1OCCN1CCCCC1.
What is the InChIKey of 1-[2-[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is MUHXQMPHVPDDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O5/c1-27-19-13-16(7-10-23-15-17(21(25)26)14-20(23)24)5-6-18(19)28-12-11-22-8-3-2-4-9-22/h5-6,13,17H,2-4,7-12,14-15H2,1H3,(H,25,26).
What are the key properties of 1-[2-[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid?
1-[2-[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 390.48 g/mol, XLogP of 2.04, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]ethyl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 22679944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).