1-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]pyrrole-2-carboxylic acid

C16H22N2O3 — CID 79323893

IUPAC1-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]pyrrole-2-carboxylic acid
SMILESCC(NC(=O)Cn1cccc1C(=O)O)C1CC2CCC1C2
InChIInChI=1S/C16H22N2O3/c1-10(13-8-11-4-5-12(13)7-11)17-15(19)9-18-6-2-3-14(18)16(20)21/h2-3,6,10-13H,4-5,7-9H2,1H3,(H,17,19)(H,20,21)
InChIKeyXLYFVYPGSZDAFB-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.13
Rot. Bonds5

About 1-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]pyrrole-2-carboxylic acid

1-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]pyrrole-2-carboxylic acid (PubChem CID 79323893) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 1-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]pyrrole-2-carboxylic acid
PubChem CID79323893
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name1-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]pyrrole-2-carboxylic acid
SMILESCC(NC(=O)Cn1cccc1C(=O)O)C1CC2CCC1C2
InChIInChI=1S/C16H22N2O3/c1-10(13-8-11-4-5-12(13)7-11)17-15(19)9-18-6-2-3-14(18)16(20)21/h2-3,6,10-13H,4-5,7-9H2,1H3,(H,17,19)(H,20,21)
InChIKeyXLYFVYPGSZDAFB-UHFFFAOYSA-N
XLogP2.13
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2-oxo-1-pyridinyl)acetamide
CID 129377497
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 129376007
N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-phenylpiperazin-1-yl)acetamide
CID 98161251
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3,3-diphenylpropanamide
CID 4526880
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-piperidin-1-ylacetamide
CID 98219029
N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-piperidin-1-ylacetamide
CID 6981850
N-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-methylpiperazin-1-yl)acetamide
CID 98124247
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[4-(2-methylphenyl)piperazin-1-yl]acetamide
CID 98755354
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-phenoxyacetamide
CID 2932687
N-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(2,4-dioxopyrimidin-1-yl)propanamide
CID 98184565
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[4-(2-fluorophenyl)piperazin-1-yl]acetamide
CID 98750861
N-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)acetamide
CID 98756402

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]pyrrole-2-carboxylic acid (CID 79323893) is 1-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]pyrrole-2-carboxylic acid is CC(NC(=O)Cn1cccc1C(=O)O)C1CC2CCC1C2.
What is the InChIKey of 1-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]pyrrole-2-carboxylic acid?
The InChIKey is XLYFVYPGSZDAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-10(13-8-11-4-5-12(13)7-11)17-15(19)9-18-6-2-3-14(18)16(20)21/h2-3,6,10-13H,4-5,7-9H2,1H3,(H,17,19)(H,20,21).
What are the key properties of 1-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]pyrrole-2-carboxylic acid?
1-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]pyrrole-2-carboxylic acid has a molecular weight of 290.36 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 79323893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).