2-[[2-butyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,3-oxazole-4-carboxylic acid

C23H31N3O3 — CID 138387502

IUPAC2-[[2-butyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,3-oxazole-4-carboxylic acid
SMILESCCCCN1CC2CN(Cc3nc(C(=O)O)co3)CC2(CCc2ccccc2)C1
InChIInChI=1S/C23H31N3O3/c1-2-3-11-25-12-19-13-26(14-21-24-20(15-29-21)22(27)28)17-23(19,16-25)10-9-18-7-5-4-6-8-18/h4-8,15,19H,2-3,9-14,16-17H2,1H3,(H,27,28)
InChIKeyYRPAQMBGVZNZQX-UHFFFAOYSA-N
MW397.52 g/mol
LogP3.54
Rot. Bonds9

About 2-[[2-butyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,3-oxazole-4-carboxylic acid

2-[[2-butyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,3-oxazole-4-carboxylic acid (PubChem CID 138387502) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is 2-[[2-butyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[2-butyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,3-oxazole-4-carboxylic acid
PubChem CID138387502
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Name2-[[2-butyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,3-oxazole-4-carboxylic acid
SMILESCCCCN1CC2CN(Cc3nc(C(=O)O)co3)CC2(CCc2ccccc2)C1
InChIInChI=1S/C23H31N3O3/c1-2-3-11-25-12-19-13-26(14-21-24-20(15-29-21)22(27)28)17-23(19,16-25)10-9-18-7-5-4-6-8-18/h4-8,15,19H,2-3,9-14,16-17H2,1H3,(H,27,28)
InChIKeyYRPAQMBGVZNZQX-UHFFFAOYSA-N
XLogP3.54
TPSA69.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[2-butyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,3-oxazole-4-carboxylic acid with MolForge

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Related Compounds

2-[[4-(1-hydroxy-3-phenylpropyl)piperidin-1-yl]methyl]-1,3-oxazole-4-carboxylic acid
CID 134696518
5-(1,4-dioxepan-6-ylmethyl)-3a-(2-phenylethyl)-2-propyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole
CID 138386597
1-[2-(imidazo[1,2-a]pyridin-2-ylmethyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]ethanone
CID 137335045
[2-[(4-benzylpiperazin-1-yl)methyl]-1,3-oxazol-4-yl]-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methanone
CID 56722454
3-[2-[2-ethyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-1,3-oxazolidin-2-one
CID 137334973
2-(piperidin-1-ylmethyl)-1,3-oxazole-4-carboxylic acid
CID 68621530
2-[5-[(3-chloro-4-pyridinyl)methyl]-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]ethanol
CID 138385174
(5-ethyl-1H-pyrazol-4-yl)-[2-(2-hydroxyethyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 137339135
1-[3-[(3aR,6aS)-2-(2-hydroxyethyl)-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]pyridin-2-one
CID 166623663
[3a-(2-phenylethyl)-2-(pyrimidin-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-cyclobutylmethanone
CID 138383245
2-[(4-benzylpiperazin-1-yl)methyl]-N-[2-(4-hydroxyphenyl)ethyl]-1,3-oxazole-4-carboxamide
CID 29088068
2-ethoxy-1-[2-pent-2-ynyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]ethanone
CID 137337712

Frequently Asked Questions

What is the IUPAC name of 2-[[2-butyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 2-[[2-butyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,3-oxazole-4-carboxylic acid (CID 138387502) is 2-[[2-butyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-[[2-butyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 2-[[2-butyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,3-oxazole-4-carboxylic acid is CCCCN1CC2CN(Cc3nc(C(=O)O)co3)CC2(CCc2ccccc2)C1.
What is the InChIKey of 2-[[2-butyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,3-oxazole-4-carboxylic acid?
The InChIKey is YRPAQMBGVZNZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-2-3-11-25-12-19-13-26(14-21-24-20(15-29-21)22(27)28)17-23(19,16-25)10-9-18-7-5-4-6-8-18/h4-8,15,19H,2-3,9-14,16-17H2,1H3,(H,27,28).
What are the key properties of 2-[[2-butyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,3-oxazole-4-carboxylic acid?
2-[[2-butyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,3-oxazole-4-carboxylic acid has a molecular weight of 397.52 g/mol, XLogP of 3.54, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-butyl-3a-(2-phenylethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 138387502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).