1-[2-[2-(4-chlorophenoxy)ethyl-methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid

C16H21ClN2O4 — CID 119909016

IUPAC1-[2-[2-(4-chlorophenoxy)ethyl-methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
SMILESCN(CCOc1ccc(Cl)cc1)C(=O)CN1CCCC1C(=O)O
InChIInChI=1S/C16H21ClN2O4/c1-18(9-10-23-13-6-4-12(17)5-7-13)15(20)11-19-8-2-3-14(19)16(21)22/h4-7,14H,2-3,8-11H2,1H3,(H,21,22)
InChIKeyVFNSQSXLSPLNFE-UHFFFAOYSA-N
MW340.81 g/mol
LogP1.73
Rot. Bonds7

About 1-[2-[2-(4-chlorophenoxy)ethyl-methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid

1-[2-[2-(4-chlorophenoxy)ethyl-methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid (PubChem CID 119909016) has the molecular formula C16H21ClN2O4 and a molecular weight of 340.81 g/mol. Its IUPAC name is 1-[2-[2-(4-chlorophenoxy)ethyl-methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[2-(4-chlorophenoxy)ethyl-methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
PubChem CID119909016
Molecular FormulaC16H21ClN2O4
Molecular Weight340.81 g/mol
Exact Mass340.12
IUPAC Name1-[2-[2-(4-chlorophenoxy)ethyl-methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
SMILESCN(CCOc1ccc(Cl)cc1)C(=O)CN1CCCC1C(=O)O
InChIInChI=1S/C16H21ClN2O4/c1-18(9-10-23-13-6-4-12(17)5-7-13)15(20)11-19-8-2-3-14(19)16(21)22/h4-7,14H,2-3,8-11H2,1H3,(H,21,22)
InChIKeyVFNSQSXLSPLNFE-UHFFFAOYSA-N
XLogP1.73
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-[2-[3-(4-fluorophenoxy)propyl-methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119914065
1-[3-(4-chlorophenoxy)propyl]azepane-2-carboxylic acid
CID 64563566
(2S)-1-[3-(4-chlorophenoxy)propanoyl]pyrrolidine-2-carboxylic acid
CID 92924493
(2S)-1-[2-(4-ethoxyphenoxy)ethyl]pyrrolidine-2-carboxylic acid
CID 93049136
2-[2-(4-chlorophenoxy)ethyl-methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120974426
N-[2-(4-chlorophenoxy)ethyl]-N-methyl-2-[2-(1-methylimidazol-2-yl)piperazin-1-yl]acetamide
CID 120870032
1-[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 154750842
[2-[2-(4-chlorophenoxy)ethyl-methylamino]-2-oxoethyl] (2S)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 55936688
N-[2-(4-chlorophenoxy)ethyl]-2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-methylacetamide
CID 17485630
2-[2-(4-chlorophenoxy)ethyl-methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 60952702
1-[2-(4-tert-butylphenoxy)ethyl]pyrrolidine-2-carboxylic acid
CID 43442010
4-chloro-N-[2-(4-chlorophenoxy)ethyl]-N-methylbutanamide
CID 63307950

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(4-chlorophenoxy)ethyl-methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-[2-(4-chlorophenoxy)ethyl-methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid (CID 119909016) is 1-[2-[2-(4-chlorophenoxy)ethyl-methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[2-(4-chlorophenoxy)ethyl-methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[2-(4-chlorophenoxy)ethyl-methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid is CN(CCOc1ccc(Cl)cc1)C(=O)CN1CCCC1C(=O)O.
What is the InChIKey of 1-[2-[2-(4-chlorophenoxy)ethyl-methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid?
The InChIKey is VFNSQSXLSPLNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O4/c1-18(9-10-23-13-6-4-12(17)5-7-13)15(20)11-19-8-2-3-14(19)16(21)22/h4-7,14H,2-3,8-11H2,1H3,(H,21,22).
What are the key properties of 1-[2-[2-(4-chlorophenoxy)ethyl-methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid?
1-[2-[2-(4-chlorophenoxy)ethyl-methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid has a molecular weight of 340.81 g/mol, XLogP of 1.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(4-chlorophenoxy)ethyl-methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119909016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).