N-[(4S)-4-methoxypyrrolidin-3-yl]but-3-enamide

C9H16N2O2 — CID 62680070

IUPACN-[(4S)-4-methoxypyrrolidin-3-yl]but-3-enamide
SMILESC=CCC(=O)NC1CNC[C@@H]1OC
InChIInChI=1S/C9H16N2O2/c1-3-4-9(12)11-7-5-10-6-8(7)13-2/h3,7-8,10H,1,4-6H2,2H3,(H,11,12)/t7?,8-/m0/s1
InChIKeyIUDVVGPQSGISDE-MQWKRIRWSA-N
MW184.24 g/mol
LogP-0.33
Rot. Bonds4

About N-[(4S)-4-methoxypyrrolidin-3-yl]but-3-enamide

N-[(4S)-4-methoxypyrrolidin-3-yl]but-3-enamide (PubChem CID 62680070) has the molecular formula C9H16N2O2 and a molecular weight of 184.24 g/mol. Its IUPAC name is N-[(4S)-4-methoxypyrrolidin-3-yl]but-3-enamide.

Molecular Properties

Compound NameN-[(4S)-4-methoxypyrrolidin-3-yl]but-3-enamide
PubChem CID62680070
Molecular FormulaC9H16N2O2
Molecular Weight184.24 g/mol
Exact Mass184.12
IUPAC NameN-[(4S)-4-methoxypyrrolidin-3-yl]but-3-enamide
SMILESC=CCC(=O)NC1CNC[C@@H]1OC
InChIInChI=1S/C9H16N2O2/c1-3-4-9(12)11-7-5-10-6-8(7)13-2/h3,7-8,10H,1,4-6H2,2H3,(H,11,12)/t7?,8-/m0/s1
InChIKeyIUDVVGPQSGISDE-MQWKRIRWSA-N
XLogP-0.33
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4S)-4-methoxypyrrolidin-3-yl]but-3-enamide?
The IUPAC name of N-[(4S)-4-methoxypyrrolidin-3-yl]but-3-enamide (CID 62680070) is N-[(4S)-4-methoxypyrrolidin-3-yl]but-3-enamide.
What is the SMILES notation for N-[(4S)-4-methoxypyrrolidin-3-yl]but-3-enamide?
The canonical SMILES for N-[(4S)-4-methoxypyrrolidin-3-yl]but-3-enamide is C=CCC(=O)NC1CNC[C@@H]1OC.
What is the InChIKey of N-[(4S)-4-methoxypyrrolidin-3-yl]but-3-enamide?
The InChIKey is IUDVVGPQSGISDE-MQWKRIRWSA-N. The full InChI is InChI=1S/C9H16N2O2/c1-3-4-9(12)11-7-5-10-6-8(7)13-2/h3,7-8,10H,1,4-6H2,2H3,(H,11,12)/t7?,8-/m0/s1.
What are the key properties of N-[(4S)-4-methoxypyrrolidin-3-yl]but-3-enamide?
N-[(4S)-4-methoxypyrrolidin-3-yl]but-3-enamide has a molecular weight of 184.24 g/mol, XLogP of -0.33, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-4-methoxypyrrolidin-3-yl]but-3-enamide is sourced from PubChem (CID 62680070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).