2-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione

C13H21NO4 — CID 114010763

IUPAC2-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESCCC(CO)(CO)N1C(=O)C2CC(C)CC2C1=O
InChIInChI=1S/C13H21NO4/c1-3-13(6-15,7-16)14-11(17)9-4-8(2)5-10(9)12(14)18/h8-10,15-16H,3-7H2,1-2H3
InChIKeyBPYLZPMYMNWUKN-UHFFFAOYSA-N
MW255.31 g/mol
LogP0.15
Rot. Bonds4

About 2-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione

2-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (PubChem CID 114010763) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is 2-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.

Molecular Properties

Compound Name2-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
PubChem CID114010763
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name2-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
SMILESCCC(CO)(CO)N1C(=O)C2CC(C)CC2C1=O
InChIInChI=1S/C13H21NO4/c1-3-13(6-15,7-16)14-11(17)9-4-8(2)5-10(9)12(14)18/h8-10,15-16H,3-7H2,1-2H3
InChIKeyBPYLZPMYMNWUKN-UHFFFAOYSA-N
XLogP0.15
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114008911
2-ethyl-2-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)butanethioamide
CID 114392312
2-[1-(hydroxymethyl)cyclopropyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114392860
2-[3-(aminomethyl)pentan-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 63764277
2-[(2R)-1-hydroxybutan-2-yl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 107861671
2-[[1-(hydroxymethyl)cyclopentyl]methyl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114392848
5-methyl-2-[2-(sulfanylmethyl)prop-2-enyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 103074108
4,4-dimethyl-3-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)pentanoic acid
CID 114391666
2-(2-bromoethyl)-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114512941
3-methyl-2-[(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]butanoic acid
CID 114391616
3-(5-methyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)propanamide
CID 114513834
4-hydroxy-1-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]pyrrolidin-2-one
CID 107868454

Frequently Asked Questions

What is the IUPAC name of 2-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The IUPAC name of 2-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione (CID 114010763) is 2-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione.
What is the SMILES notation for 2-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The canonical SMILES for 2-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is CCC(CO)(CO)N1C(=O)C2CC(C)CC2C1=O.
What is the InChIKey of 2-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
The InChIKey is BPYLZPMYMNWUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-3-13(6-15,7-16)14-11(17)9-4-8(2)5-10(9)12(14)18/h8-10,15-16H,3-7H2,1-2H3.
What are the key properties of 2-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione?
2-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione has a molecular weight of 255.31 g/mol, XLogP of 0.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-methyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione is sourced from PubChem (CID 114010763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).