1-[2-[3-(3-methylphenoxy)propylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid

C17H24N2O4 — CID 119908573

IUPAC1-[2-[3-(3-methylphenoxy)propylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
SMILESCc1cccc(OCCCNC(=O)CN2CCCC2C(=O)O)c1
InChIInChI=1S/C17H24N2O4/c1-13-5-2-6-14(11-13)23-10-4-8-18-16(20)12-19-9-3-7-15(19)17(21)22/h2,5-6,11,15H,3-4,7-10,12H2,1H3,(H,18,20)(H,21,22)
InChIKeyHXNPKRDXBLMUAQ-UHFFFAOYSA-N
MW320.39 g/mol
LogP1.43
Rot. Bonds8

About 1-[2-[3-(3-methylphenoxy)propylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid

1-[2-[3-(3-methylphenoxy)propylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid (PubChem CID 119908573) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is 1-[2-[3-(3-methylphenoxy)propylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[3-(3-methylphenoxy)propylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
PubChem CID119908573
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name1-[2-[3-(3-methylphenoxy)propylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
SMILESCc1cccc(OCCCNC(=O)CN2CCCC2C(=O)O)c1
InChIInChI=1S/C17H24N2O4/c1-13-5-2-6-14(11-13)23-10-4-8-18-16(20)12-19-9-3-7-15(19)17(21)22/h2,5-6,11,15H,3-4,7-10,12H2,1H3,(H,18,20)(H,21,22)
InChIKeyHXNPKRDXBLMUAQ-UHFFFAOYSA-N
XLogP1.43
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3-methylphenoxy)ethyl]piperidine-2-carboxylic acid
CID 43441222
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[3-(3-methylphenoxy)propyl]acetamide
CID 47014235
(2S)-1-[2-[(3-ethoxyphenyl)methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 71914135
1-[5-(3-methylphenoxy)pentanoyl]pyrrolidine-2-carboxylic acid
CID 119355758
1-[2-[2-(3-chlorophenoxy)ethylamino]-2-oxoethyl]piperidine-2-carboxamide
CID 60502116
2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-[3-(3-methylphenoxy)propyl]acetamide
CID 78899164
N-[3-(3-methylphenoxy)propyl]-2-(2-oxoazepan-1-yl)acetamide
CID 31339031
2-(2,6-dimethylmorpholin-4-yl)-N-[3-(3-methylphenoxy)propyl]acetamide
CID 87012344
2-(3-methylphenoxy)-N-[3-(3-methylphenoxy)propyl]acetamide
CID 24533364
1-[3-[4-(3-methylphenyl)phenoxy]propyl]pyrrolidine-2-carboxylic acid
CID 70325304
3-methyl-1-[3-(3-methylphenoxy)propyl]piperidine-2-carboxylic acid
CID 107072339
2-(4-methyl-2-oxo-1-pyridinyl)-N-[3-(3-methylphenoxy)propyl]acetamide
CID 71968867

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(3-methylphenoxy)propylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-[3-(3-methylphenoxy)propylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid (CID 119908573) is 1-[2-[3-(3-methylphenoxy)propylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[3-(3-methylphenoxy)propylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[3-(3-methylphenoxy)propylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid is Cc1cccc(OCCCNC(=O)CN2CCCC2C(=O)O)c1.
What is the InChIKey of 1-[2-[3-(3-methylphenoxy)propylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid?
The InChIKey is HXNPKRDXBLMUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-13-5-2-6-14(11-13)23-10-4-8-18-16(20)12-19-9-3-7-15(19)17(21)22/h2,5-6,11,15H,3-4,7-10,12H2,1H3,(H,18,20)(H,21,22).
What are the key properties of 1-[2-[3-(3-methylphenoxy)propylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid?
1-[2-[3-(3-methylphenoxy)propylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid has a molecular weight of 320.39 g/mol, XLogP of 1.43, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(3-methylphenoxy)propylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119908573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).