1-[2-[methyl(3-phenoxypropyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid;hydrochloride

C17H25ClN2O4 — CID 119903953

IUPAC1-[2-[methyl(3-phenoxypropyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCN(CCCOc1ccccc1)C(=O)CN1CCC(C(=O)O)C1.Cl
InChIInChI=1S/C17H24N2O4.ClH/c1-18(9-5-11-23-15-6-3-2-4-7-15)16(20)13-19-10-8-14(12-19)17(21)22;/h2-4,6-7,14H,5,8-13H2,1H3,(H,21,22);1H
InChIKeyMCOWIEOEYXNDNE-UHFFFAOYSA-N
MW356.85 g/mol
LogP1.74
Rot. Bonds8

About 1-[2-[methyl(3-phenoxypropyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid;hydrochloride

1-[2-[methyl(3-phenoxypropyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid;hydrochloride (PubChem CID 119903953) has the molecular formula C17H25ClN2O4 and a molecular weight of 356.85 g/mol. Its IUPAC name is 1-[2-[methyl(3-phenoxypropyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[2-[methyl(3-phenoxypropyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid;hydrochloride
PubChem CID119903953
Molecular FormulaC17H25ClN2O4
Molecular Weight356.85 g/mol
Exact Mass356.15
IUPAC Name1-[2-[methyl(3-phenoxypropyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid;hydrochloride
SMILESCN(CCCOc1ccccc1)C(=O)CN1CCC(C(=O)O)C1.Cl
InChIInChI=1S/C17H24N2O4.ClH/c1-18(9-5-11-23-15-6-3-2-4-7-15)16(20)13-19-10-8-14(12-19)17(21)22;/h2-4,6-7,14H,5,8-13H2,1H3,(H,21,22);1H
InChIKeyMCOWIEOEYXNDNE-UHFFFAOYSA-N
XLogP1.74
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.85
LogP ≤ 51.74
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

2-(4-hydroxypiperidin-1-yl)-N-methyl-N-(3-phenoxypropyl)acetamide
CID 60501458
5-methyl-1-[2-[methyl(3-phenoxypropyl)amino]-2-oxoethyl]piperidine-3-carboxylic acid
CID 122121400
N-methyl-N-(3-phenoxypropyl)-2-piperazin-1-ylacetamide
CID 60944727
N-methyl-2-(2-methylmorpholin-4-yl)-N-(3-phenoxypropyl)acetamide
CID 60507580
N-methyl-2-[4-(2-methylpropyl)piperazin-1-yl]-N-(3-phenoxypropyl)acetamide
CID 60503260
1-[2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 119904141
4-[methyl(3-phenoxypropyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 120672844
1-[2-oxo-2-(2-phenoxyethylamino)ethyl]pyrrolidine-3-carboxylic acid
CID 63030488
(3R)-1-(4-phenoxybutyl)piperidine-3-carboxylic acid;hydrochloride
CID 67723520
(2R)-1-[2-[3-(4-fluorophenoxy)propyl-methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119914065
N-methyl-N-(2-phenoxyethyl)-2-piperazin-1-ylacetamide
CID 60937635
3-amino-N-methyl-N-(3-phenoxypropyl)propanamide;hydrochloride
CID 119294025

Frequently Asked Questions

What is the IUPAC name of 1-[2-[methyl(3-phenoxypropyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid;hydrochloride?
The IUPAC name of 1-[2-[methyl(3-phenoxypropyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid;hydrochloride (CID 119903953) is 1-[2-[methyl(3-phenoxypropyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[2-[methyl(3-phenoxypropyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[2-[methyl(3-phenoxypropyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid;hydrochloride is CN(CCCOc1ccccc1)C(=O)CN1CCC(C(=O)O)C1.Cl.
What is the InChIKey of 1-[2-[methyl(3-phenoxypropyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid;hydrochloride?
The InChIKey is MCOWIEOEYXNDNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4.ClH/c1-18(9-5-11-23-15-6-3-2-4-7-15)16(20)13-19-10-8-14(12-19)17(21)22;/h2-4,6-7,14H,5,8-13H2,1H3,(H,21,22);1H.
What are the key properties of 1-[2-[methyl(3-phenoxypropyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid;hydrochloride?
1-[2-[methyl(3-phenoxypropyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid;hydrochloride has a molecular weight of 356.85 g/mol, XLogP of 1.74, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[methyl(3-phenoxypropyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 119903953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).