1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid;toluene

C24H30N2O5 — CID 163225404

IUPAC1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid;toluene
SMILESCc1ccccc1.O=C(CCCOc1ccccc1)NCC(=O)N1CCCC1C(=O)O
InChIInChI=1S/C17H22N2O5.C7H8/c20-15(9-5-11-24-13-6-2-1-3-7-13)18-12-16(21)19-10-4-8-14(19)17(22)23;1-7-5-3-2-4-6-7/h1-3,6-7,14H,4-5,8-12H2,(H,18,20)(H,22,23);2-6H,1H3
InChIKeyLKUYAOKQBBVZOJ-UHFFFAOYSA-N
MW426.51 g/mol
LogP3.03
Rot. Bonds8

About 1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid;toluene

1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid;toluene (PubChem CID 163225404) has the molecular formula C24H30N2O5 and a molecular weight of 426.51 g/mol. Its IUPAC name is 1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid;toluene.

Molecular Properties

Compound Name1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid;toluene
PubChem CID163225404
Molecular FormulaC24H30N2O5
Molecular Weight426.51 g/mol
Exact Mass426.22
IUPAC Name1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid;toluene
SMILESCc1ccccc1.O=C(CCCOc1ccccc1)NCC(=O)N1CCCC1C(=O)O
InChIInChI=1S/C17H22N2O5.C7H8/c20-15(9-5-11-24-13-6-2-1-3-7-13)18-12-16(21)19-10-4-8-14(19)17(22)23;1-7-5-3-2-4-6-7/h1-3,6-7,14H,4-5,8-12H2,(H,18,20)(H,22,23);2-6H,1H3
InChIKeyLKUYAOKQBBVZOJ-UHFFFAOYSA-N
XLogP3.03
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 53.03
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-[(2-phenoxyacetyl)amino]acetyl]pyrrolidine-2-carboxylic acid
CID 119356620
(2R)-1-[3-(4-methylphenoxy)propanoyl]pyrrolidine-2-carboxylic acid
CID 78922353
1-[5-(3-methylphenoxy)pentanoyl]pyrrolidine-2-carboxylic acid
CID 119355758
1-[2-(4-phenoxybutanoylamino)acetyl]-4-phenylpyrrolidine-2-carboxylic acid
CID 175438493
(2R)-1-[3-(4-methylphenoxy)propanoyl]piperidine-2-carboxylic acid
CID 79035326
1-(3-phenoxypropanoyl)azepane-2-carboxylic acid
CID 64559753
(2S,4S)-4-(methoxymethyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 163225769
(2S,4R)-4-fluoro-4-(hydroxymethyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 163225288
1-(4-phenoxybutanoyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 55600518
(2S)-1-[2-(butanoylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 119365379
(2S,4R)-4-(4-fluorophenyl)-1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 163225428
N-[2-[2-(methylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-1-(3-phenoxypropanoyl)piperidine-4-carboxamide
CID 56544295

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid;toluene?
The IUPAC name of 1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid;toluene (CID 163225404) is 1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid;toluene.
What is the SMILES notation for 1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid;toluene?
The canonical SMILES for 1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid;toluene is Cc1ccccc1.O=C(CCCOc1ccccc1)NCC(=O)N1CCCC1C(=O)O.
What is the InChIKey of 1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid;toluene?
The InChIKey is LKUYAOKQBBVZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O5.C7H8/c20-15(9-5-11-24-13-6-2-1-3-7-13)18-12-16(21)19-10-4-8-14(19)17(22)23;1-7-5-3-2-4-6-7/h1-3,6-7,14H,4-5,8-12H2,(H,18,20)(H,22,23);2-6H,1H3.
What are the key properties of 1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid;toluene?
1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid;toluene has a molecular weight of 426.51 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-phenoxybutanoylamino)acetyl]pyrrolidine-2-carboxylic acid;toluene is sourced from PubChem (CID 163225404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).