2-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylcarbamoyl)pyrrol-1-yl]acetic acid

C16H16N2O3 — CID 79322525

IUPAC2-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylcarbamoyl)pyrrol-1-yl]acetic acid
SMILESO=C(O)Cn1cccc1C(=O)NCC1Cc2ccccc21
InChIInChI=1S/C16H16N2O3/c19-15(20)10-18-7-3-6-14(18)16(21)17-9-12-8-11-4-1-2-5-13(11)12/h1-7,12H,8-10H2,(H,17,21)(H,19,20)
InChIKeySGORJXMRUQFXBH-UHFFFAOYSA-N
MW284.31 g/mol
LogP1.64
Rot. Bonds5

About 2-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylcarbamoyl)pyrrol-1-yl]acetic acid

2-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylcarbamoyl)pyrrol-1-yl]acetic acid (PubChem CID 79322525) has the molecular formula C16H16N2O3 and a molecular weight of 284.31 g/mol. Its IUPAC name is 2-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylcarbamoyl)pyrrol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylcarbamoyl)pyrrol-1-yl]acetic acid
PubChem CID79322525
Molecular FormulaC16H16N2O3
Molecular Weight284.31 g/mol
Exact Mass284.12
IUPAC Name2-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylcarbamoyl)pyrrol-1-yl]acetic acid
SMILESO=C(O)Cn1cccc1C(=O)NCC1Cc2ccccc21
InChIInChI=1S/C16H16N2O3/c19-15(20)10-18-7-3-6-14(18)16(21)17-9-12-8-11-4-1-2-5-13(11)12/h1-7,12H,8-10H2,(H,17,21)(H,19,20)
InChIKeySGORJXMRUQFXBH-UHFFFAOYSA-N
XLogP1.64
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-[4-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-2-oxoethyl]phenyl]acetamide
CID 166214928
2-[2-(2-bicyclo[2.2.1]heptanylmethylcarbamoyl)pyrrol-1-yl]acetic acid
CID 79331651
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-iodobenzamide
CID 60811719
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-bromo-3-methylbenzamide
CID 115770192
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-bromo-4-chlorobenzamide
CID 103764250
1-[[(7S)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 97108739
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-oxobutanamide
CID 60815550
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,2,2-trifluoroacetamide
CID 62726730
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methylpropanamide
CID 60810919
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)piperidine-1-carboxamide
CID 113225865
2-[2-[(1-methylpiperidin-4-yl)carbamoyl]pyrrol-1-yl]acetic acid
CID 79324781
5-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylamino)-3-methyl-5-oxopentanoic acid
CID 55155028

Frequently Asked Questions

What is the IUPAC name of 2-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylcarbamoyl)pyrrol-1-yl]acetic acid?
The IUPAC name of 2-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylcarbamoyl)pyrrol-1-yl]acetic acid (CID 79322525) is 2-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylcarbamoyl)pyrrol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylcarbamoyl)pyrrol-1-yl]acetic acid?
The canonical SMILES for 2-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylcarbamoyl)pyrrol-1-yl]acetic acid is O=C(O)Cn1cccc1C(=O)NCC1Cc2ccccc21.
What is the InChIKey of 2-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylcarbamoyl)pyrrol-1-yl]acetic acid?
The InChIKey is SGORJXMRUQFXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c19-15(20)10-18-7-3-6-14(18)16(21)17-9-12-8-11-4-1-2-5-13(11)12/h1-7,12H,8-10H2,(H,17,21)(H,19,20).
What are the key properties of 2-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylcarbamoyl)pyrrol-1-yl]acetic acid?
2-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylcarbamoyl)pyrrol-1-yl]acetic acid has a molecular weight of 284.31 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethylcarbamoyl)pyrrol-1-yl]acetic acid is sourced from PubChem (CID 79322525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).