N-[(1,1-dioxothiolan-3-yl)methyl]-3-pyrrolidin-1-ylpropan-1-amine

C12H24N2O2S — CID 54961166

IUPACN-[(1,1-dioxothiolan-3-yl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
SMILESO=S1(=O)CCC(CNCCCN2CCCC2)C1
InChIInChI=1S/C12H24N2O2S/c15-17(16)9-4-12(11-17)10-13-5-3-8-14-6-1-2-7-14/h12-13H,1-11H2
InChIKeyGRWOYPIAEFQDOH-UHFFFAOYSA-N
MW260.40 g/mol
LogP0.50
Rot. Bonds6

About N-[(1,1-dioxothiolan-3-yl)methyl]-3-pyrrolidin-1-ylpropan-1-amine

N-[(1,1-dioxothiolan-3-yl)methyl]-3-pyrrolidin-1-ylpropan-1-amine (PubChem CID 54961166) has the molecular formula C12H24N2O2S and a molecular weight of 260.40 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-3-yl)methyl]-3-pyrrolidin-1-ylpropan-1-amine.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-3-yl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
PubChem CID54961166
Molecular FormulaC12H24N2O2S
Molecular Weight260.40 g/mol
Exact Mass260.16
IUPAC NameN-[(1,1-dioxothiolan-3-yl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
SMILESO=S1(=O)CCC(CNCCCN2CCCC2)C1
InChIInChI=1S/C12H24N2O2S/c15-17(16)9-4-12(11-17)10-13-5-3-8-14-6-1-2-7-14/h12-13H,1-11H2
InChIKeyGRWOYPIAEFQDOH-UHFFFAOYSA-N
XLogP0.50
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-3-pyrrolidin-1-ylpropan-1-amine?
The IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-3-pyrrolidin-1-ylpropan-1-amine (CID 54961166) is N-[(1,1-dioxothiolan-3-yl)methyl]-3-pyrrolidin-1-ylpropan-1-amine.
What is the SMILES notation for N-[(1,1-dioxothiolan-3-yl)methyl]-3-pyrrolidin-1-ylpropan-1-amine?
The canonical SMILES for N-[(1,1-dioxothiolan-3-yl)methyl]-3-pyrrolidin-1-ylpropan-1-amine is O=S1(=O)CCC(CNCCCN2CCCC2)C1.
What is the InChIKey of N-[(1,1-dioxothiolan-3-yl)methyl]-3-pyrrolidin-1-ylpropan-1-amine?
The InChIKey is GRWOYPIAEFQDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2S/c15-17(16)9-4-12(11-17)10-13-5-3-8-14-6-1-2-7-14/h12-13H,1-11H2.
What are the key properties of N-[(1,1-dioxothiolan-3-yl)methyl]-3-pyrrolidin-1-ylpropan-1-amine?
N-[(1,1-dioxothiolan-3-yl)methyl]-3-pyrrolidin-1-ylpropan-1-amine has a molecular weight of 260.40 g/mol, XLogP of 0.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothiolan-3-yl)methyl]-3-pyrrolidin-1-ylpropan-1-amine is sourced from PubChem (CID 54961166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).