1-[5-[(3S)-3-methylpyrrolidin-1-yl]-5-oxopentyl]-3-propan-2-ylpyrrolidine-2,5-dione

C17H28N2O3 — CID 134403407

IUPAC1-[5-[(3S)-3-methylpyrrolidin-1-yl]-5-oxopentyl]-3-propan-2-ylpyrrolidine-2,5-dione
SMILESCC(C)C1CC(=O)N(CCCCC(=O)N2CC[C@H](C)C2)C1=O
InChIInChI=1S/C17H28N2O3/c1-12(2)14-10-16(21)19(17(14)22)8-5-4-6-15(20)18-9-7-13(3)11-18/h12-14H,4-11H2,1-3H3/t13-,14?/m0/s1
InChIKeyGIAYDFBBQRVGGF-LSLKUGRBSA-N
MW308.42 g/mol
LogP2.06
Rot. Bonds6

About 1-[5-[(3S)-3-methylpyrrolidin-1-yl]-5-oxopentyl]-3-propan-2-ylpyrrolidine-2,5-dione

1-[5-[(3S)-3-methylpyrrolidin-1-yl]-5-oxopentyl]-3-propan-2-ylpyrrolidine-2,5-dione (PubChem CID 134403407) has the molecular formula C17H28N2O3 and a molecular weight of 308.42 g/mol. Its IUPAC name is 1-[5-[(3S)-3-methylpyrrolidin-1-yl]-5-oxopentyl]-3-propan-2-ylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[5-[(3S)-3-methylpyrrolidin-1-yl]-5-oxopentyl]-3-propan-2-ylpyrrolidine-2,5-dione
PubChem CID134403407
Molecular FormulaC17H28N2O3
Molecular Weight308.42 g/mol
Exact Mass308.21
IUPAC Name1-[5-[(3S)-3-methylpyrrolidin-1-yl]-5-oxopentyl]-3-propan-2-ylpyrrolidine-2,5-dione
SMILESCC(C)C1CC(=O)N(CCCCC(=O)N2CC[C@H](C)C2)C1=O
InChIInChI=1S/C17H28N2O3/c1-12(2)14-10-16(21)19(17(14)22)8-5-4-6-15(20)18-9-7-13(3)11-18/h12-14H,4-11H2,1-3H3/t13-,14?/m0/s1
InChIKeyGIAYDFBBQRVGGF-LSLKUGRBSA-N
XLogP2.06
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-tert-butyl-1-[6-(3-methylpyrrolidin-1-yl)-6-oxohexyl]pyrrolidine-2,5-dione
CID 134403475
1-(5-oxohexyl)-3-propan-2-ylpyrrolidine-2,5-dione
CID 130267117
1-(7-methyl-6-oxooctyl)-3-propan-2-ylpyrrolidine-2,5-dione
CID 59713237
1-(6,6-dimethyl-5-oxoheptyl)-3-propan-2-ylpyrrolidine-2,5-dione
CID 146228600
ethane;1-[6-(3-methylpyrrolidin-1-yl)-6-oxohexyl]pyrrole-2,5-dione
CID 145076820
3-tert-butyl-1-[7-[(3R)-3-tert-butylpyrrolidin-1-yl]-7-oxoheptyl]pyrrolidine-2,5-dione
CID 134402061
3-tert-butyl-1-[6-[(3R)-3-tert-butylpyrrolidin-1-yl]-6-oxohexyl]pyrrolidine-2,5-dione
CID 134402052
1-(5-methyl-3-oxohexyl)-3-propan-2-ylpyrrolidine-2,5-dione
CID 154612252
1-[4-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)butyl]-3-propan-2-ylpyrrolidine-2,5-dione;ethane
CID 164585932
6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-2-propan-2-ylhexanal
CID 140661114
1-[6-(4-hydroxypiperazin-1-yl)-6-oxohexyl]-3-methylpyrrolidine-2,5-dione
CID 165403609
1-[6-oxo-6-[(3R)-3-propan-2-ylpyrrolidin-1-yl]hexyl]pyrrole-2,5-dione
CID 134403317

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3S)-3-methylpyrrolidin-1-yl]-5-oxopentyl]-3-propan-2-ylpyrrolidine-2,5-dione?
The IUPAC name of 1-[5-[(3S)-3-methylpyrrolidin-1-yl]-5-oxopentyl]-3-propan-2-ylpyrrolidine-2,5-dione (CID 134403407) is 1-[5-[(3S)-3-methylpyrrolidin-1-yl]-5-oxopentyl]-3-propan-2-ylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-[5-[(3S)-3-methylpyrrolidin-1-yl]-5-oxopentyl]-3-propan-2-ylpyrrolidine-2,5-dione?
The canonical SMILES for 1-[5-[(3S)-3-methylpyrrolidin-1-yl]-5-oxopentyl]-3-propan-2-ylpyrrolidine-2,5-dione is CC(C)C1CC(=O)N(CCCCC(=O)N2CC[C@H](C)C2)C1=O.
What is the InChIKey of 1-[5-[(3S)-3-methylpyrrolidin-1-yl]-5-oxopentyl]-3-propan-2-ylpyrrolidine-2,5-dione?
The InChIKey is GIAYDFBBQRVGGF-LSLKUGRBSA-N. The full InChI is InChI=1S/C17H28N2O3/c1-12(2)14-10-16(21)19(17(14)22)8-5-4-6-15(20)18-9-7-13(3)11-18/h12-14H,4-11H2,1-3H3/t13-,14?/m0/s1.
What are the key properties of 1-[5-[(3S)-3-methylpyrrolidin-1-yl]-5-oxopentyl]-3-propan-2-ylpyrrolidine-2,5-dione?
1-[5-[(3S)-3-methylpyrrolidin-1-yl]-5-oxopentyl]-3-propan-2-ylpyrrolidine-2,5-dione has a molecular weight of 308.42 g/mol, XLogP of 2.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(3S)-3-methylpyrrolidin-1-yl]-5-oxopentyl]-3-propan-2-ylpyrrolidine-2,5-dione is sourced from PubChem (CID 134403407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).