1-phenylbutyl hydrogen carbonate;pyrrolidine-2,5-dione

C15H19NO5 — CID 67318198

IUPAC1-phenylbutyl hydrogen carbonate;pyrrolidine-2,5-dione
SMILESCCCC(OC(=O)O)c1ccccc1.O=C1CCC(=O)N1
InChIInChI=1S/C11H14O3.C4H5NO2/c1-2-6-10(14-11(12)13)9-7-4-3-5-8-9;6-3-1-2-4(7)5-3/h3-5,7-8,10H,2,6H2,1H3,(H,12,13);1-2H2,(H,5,6,7)
InChIKeyCLHDPNCGGGMHQR-UHFFFAOYSA-N
MW293.32 g/mol
LogP2.65
Rot. Bonds4

About 1-phenylbutyl hydrogen carbonate;pyrrolidine-2,5-dione

1-phenylbutyl hydrogen carbonate;pyrrolidine-2,5-dione (PubChem CID 67318198) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is 1-phenylbutyl hydrogen carbonate;pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-phenylbutyl hydrogen carbonate;pyrrolidine-2,5-dione
PubChem CID67318198
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name1-phenylbutyl hydrogen carbonate;pyrrolidine-2,5-dione
SMILESCCCC(OC(=O)O)c1ccccc1.O=C1CCC(=O)N1
InChIInChI=1S/C11H14O3.C4H5NO2/c1-2-6-10(14-11(12)13)9-7-4-3-5-8-9;6-3-1-2-4(7)5-3/h3-5,7-8,10H,2,6H2,1H3,(H,12,13);1-2H2,(H,5,6,7)
InChIKeyCLHDPNCGGGMHQR-UHFFFAOYSA-N
XLogP2.65
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 52.65
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

[(1S)-1-phenylpentyl] acetate
CID 12651064
bis(1-phenyloctyl) carbonate
CID 67179048
tetrakis(1-phenylpentyl) benzene-1,2,4,5-tetracarboxylate
CID 153322747
1-phenylhexyl benzoate
CID 57263824
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
CID 7520307
4-[1-[1-(4-carboxyphenyl)butoxycarbonyloxy]butyl]benzoic acid
CID 68502358
1-(4-iodophenyl)nonyl hydrogen carbonate
CID 54410310
(3-chloro-1-phenylpropyl) butanoate
CID 11230207
tetrakis(1-phenylnonyl carbonate);tin(4+)
CID 162188042
(2-ethyl-1-phenylhexyl) hydrogen carbonate
CID 176898720
1-phenylpentyl 2-hexyloctanoate
CID 129279315
1-phenylpentyl 2-octyldecanoate
CID 129279318

Frequently Asked Questions

What is the IUPAC name of 1-phenylbutyl hydrogen carbonate;pyrrolidine-2,5-dione?
The IUPAC name of 1-phenylbutyl hydrogen carbonate;pyrrolidine-2,5-dione (CID 67318198) is 1-phenylbutyl hydrogen carbonate;pyrrolidine-2,5-dione.
What is the SMILES notation for 1-phenylbutyl hydrogen carbonate;pyrrolidine-2,5-dione?
The canonical SMILES for 1-phenylbutyl hydrogen carbonate;pyrrolidine-2,5-dione is CCCC(OC(=O)O)c1ccccc1.O=C1CCC(=O)N1.
What is the InChIKey of 1-phenylbutyl hydrogen carbonate;pyrrolidine-2,5-dione?
The InChIKey is CLHDPNCGGGMHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3.C4H5NO2/c1-2-6-10(14-11(12)13)9-7-4-3-5-8-9;6-3-1-2-4(7)5-3/h3-5,7-8,10H,2,6H2,1H3,(H,12,13);1-2H2,(H,5,6,7).
What are the key properties of 1-phenylbutyl hydrogen carbonate;pyrrolidine-2,5-dione?
1-phenylbutyl hydrogen carbonate;pyrrolidine-2,5-dione has a molecular weight of 293.32 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylbutyl hydrogen carbonate;pyrrolidine-2,5-dione is sourced from PubChem (CID 67318198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).