(3S)-1,3-dimethylpyrrolidine;ethane;7-(3-methyl-2,5-dioxopyrrolidin-1-yl)heptanal

C20H38N2O3 — CID 145076534

IUPAC(3S)-1,3-dimethylpyrrolidine;ethane;7-(3-methyl-2,5-dioxopyrrolidin-1-yl)heptanal
SMILESCC.CC1CC(=O)N(CCCCCCC=O)C1=O.C[C@H]1CCN(C)C1
InChIInChI=1S/C12H19NO3.C6H13N.C2H6/c1-10-9-11(15)13(12(10)16)7-5-3-2-4-6-8-14;1-6-3-4-7(2)5-6;1-2/h8,10H,2-7,9H2,1H3;6H,3-5H2,1-2H3;1-2H3/t;6-;/m.0./s1
InChIKeyYGNDWPPVHARKRF-MPDITTGVSA-N
MW354.54 g/mol
LogP3.52
Rot. Bonds7

About (3S)-1,3-dimethylpyrrolidine;ethane;7-(3-methyl-2,5-dioxopyrrolidin-1-yl)heptanal

(3S)-1,3-dimethylpyrrolidine;ethane;7-(3-methyl-2,5-dioxopyrrolidin-1-yl)heptanal (PubChem CID 145076534) has the molecular formula C20H38N2O3 and a molecular weight of 354.54 g/mol. Its IUPAC name is (3S)-1,3-dimethylpyrrolidine;ethane;7-(3-methyl-2,5-dioxopyrrolidin-1-yl)heptanal.

Molecular Properties

Compound Name(3S)-1,3-dimethylpyrrolidine;ethane;7-(3-methyl-2,5-dioxopyrrolidin-1-yl)heptanal
PubChem CID145076534
Molecular FormulaC20H38N2O3
Molecular Weight354.54 g/mol
Exact Mass354.29
IUPAC Name(3S)-1,3-dimethylpyrrolidine;ethane;7-(3-methyl-2,5-dioxopyrrolidin-1-yl)heptanal
SMILESCC.CC1CC(=O)N(CCCCCCC=O)C1=O.C[C@H]1CCN(C)C1
InChIInChI=1S/C12H19NO3.C6H13N.C2H6/c1-10-9-11(15)13(12(10)16)7-5-3-2-4-6-8-14;1-6-3-4-7(2)5-6;1-2/h8,10H,2-7,9H2,1H3;6H,3-5H2,1-2H3;1-2H3/t;6-;/m.0./s1
InChIKeyYGNDWPPVHARKRF-MPDITTGVSA-N
XLogP3.52
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.54
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-1,3-dimethylpyrrolidine;ethane;7-(3-methyl-2,5-dioxopyrrolidin-1-yl)heptanal?
The IUPAC name of (3S)-1,3-dimethylpyrrolidine;ethane;7-(3-methyl-2,5-dioxopyrrolidin-1-yl)heptanal (CID 145076534) is (3S)-1,3-dimethylpyrrolidine;ethane;7-(3-methyl-2,5-dioxopyrrolidin-1-yl)heptanal.
What is the SMILES notation for (3S)-1,3-dimethylpyrrolidine;ethane;7-(3-methyl-2,5-dioxopyrrolidin-1-yl)heptanal?
The canonical SMILES for (3S)-1,3-dimethylpyrrolidine;ethane;7-(3-methyl-2,5-dioxopyrrolidin-1-yl)heptanal is CC.CC1CC(=O)N(CCCCCCC=O)C1=O.C[C@H]1CCN(C)C1.
What is the InChIKey of (3S)-1,3-dimethylpyrrolidine;ethane;7-(3-methyl-2,5-dioxopyrrolidin-1-yl)heptanal?
The InChIKey is YGNDWPPVHARKRF-MPDITTGVSA-N. The full InChI is InChI=1S/C12H19NO3.C6H13N.C2H6/c1-10-9-11(15)13(12(10)16)7-5-3-2-4-6-8-14;1-6-3-4-7(2)5-6;1-2/h8,10H,2-7,9H2,1H3;6H,3-5H2,1-2H3;1-2H3/t;6-;/m.0./s1.
What are the key properties of (3S)-1,3-dimethylpyrrolidine;ethane;7-(3-methyl-2,5-dioxopyrrolidin-1-yl)heptanal?
(3S)-1,3-dimethylpyrrolidine;ethane;7-(3-methyl-2,5-dioxopyrrolidin-1-yl)heptanal has a molecular weight of 354.54 g/mol, XLogP of 3.52, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1,3-dimethylpyrrolidine;ethane;7-(3-methyl-2,5-dioxopyrrolidin-1-yl)heptanal is sourced from PubChem (CID 145076534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).