N-[2-(1-oxidopyrrolidin-1-ium-1-yl)ethyl]propanamide

C9H18N2O2 — CID 153346608

IUPACN-[2-(1-oxidopyrrolidin-1-ium-1-yl)ethyl]propanamide
SMILESCCC(=O)NCC[N+]1([O-])CCCC1
InChIInChI=1S/C9H18N2O2/c1-2-9(12)10-5-8-11(13)6-3-4-7-11/h2-8H2,1H3,(H,10,12)
InChIKeyAMSPIWFSPNIQMH-UHFFFAOYSA-N
MW186.25 g/mol
LogP0.62
Rot. Bonds4

About N-[2-(1-oxidopyrrolidin-1-ium-1-yl)ethyl]propanamide

N-[2-(1-oxidopyrrolidin-1-ium-1-yl)ethyl]propanamide (PubChem CID 153346608) has the molecular formula C9H18N2O2 and a molecular weight of 186.25 g/mol. Its IUPAC name is N-[2-(1-oxidopyrrolidin-1-ium-1-yl)ethyl]propanamide.

Molecular Properties

Compound NameN-[2-(1-oxidopyrrolidin-1-ium-1-yl)ethyl]propanamide
PubChem CID153346608
Molecular FormulaC9H18N2O2
Molecular Weight186.25 g/mol
Exact Mass186.14
IUPAC NameN-[2-(1-oxidopyrrolidin-1-ium-1-yl)ethyl]propanamide
SMILESCCC(=O)NCC[N+]1([O-])CCCC1
InChIInChI=1S/C9H18N2O2/c1-2-9(12)10-5-8-11(13)6-3-4-7-11/h2-8H2,1H3,(H,10,12)
InChIKeyAMSPIWFSPNIQMH-UHFFFAOYSA-N
XLogP0.62
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N,N'-bis[2-(1-methylazepan-1-ium-1-yl)ethyl]hexanediamide
CID 3145059
N-(2-phosphanylethyl)propanamide
CID 146644677
molecular hydrogen;N-(3-oxopentyl)propanamide
CID 142546391
N,N'-bis[2-(1-methylazepan-1-ium-1-yl)ethyl]octanediamide
CID 3145060
N-[2-(carbamoylamino)ethyl]propanamide
CID 78993883
ethane;N-(2-piperidin-1-ylethyl)propanamide
CID 143432690
N,N'-bis[2-(1-methylazepan-1-ium-1-yl)ethyl]oxamide
CID 3145061
N-(3-aminopropyl)propanamide
CID 21290277
N-[2-[2-[bis[2-(propanoylamino)ethyl]amino]ethyl-[2-(propanoylamino)ethyl]amino]ethyl]propanamide
CID 129308455
methyl N-[2-(propanoylamino)ethyl]carbamate
CID 108574125
N-[2-(2-oxobutylsulfanyl)ethyl]propanamide
CID 166556003
N-[2-(dimethylcarbamoylamino)ethyl]propanamide
CID 83117545

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-oxidopyrrolidin-1-ium-1-yl)ethyl]propanamide?
The IUPAC name of N-[2-(1-oxidopyrrolidin-1-ium-1-yl)ethyl]propanamide (CID 153346608) is N-[2-(1-oxidopyrrolidin-1-ium-1-yl)ethyl]propanamide.
What is the SMILES notation for N-[2-(1-oxidopyrrolidin-1-ium-1-yl)ethyl]propanamide?
The canonical SMILES for N-[2-(1-oxidopyrrolidin-1-ium-1-yl)ethyl]propanamide is CCC(=O)NCC[N+]1([O-])CCCC1.
What is the InChIKey of N-[2-(1-oxidopyrrolidin-1-ium-1-yl)ethyl]propanamide?
The InChIKey is AMSPIWFSPNIQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2/c1-2-9(12)10-5-8-11(13)6-3-4-7-11/h2-8H2,1H3,(H,10,12).
What are the key properties of N-[2-(1-oxidopyrrolidin-1-ium-1-yl)ethyl]propanamide?
N-[2-(1-oxidopyrrolidin-1-ium-1-yl)ethyl]propanamide has a molecular weight of 186.25 g/mol, XLogP of 0.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-oxidopyrrolidin-1-ium-1-yl)ethyl]propanamide is sourced from PubChem (CID 153346608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).