2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]cyclohex-2-en-1-one

C13H19NO3 — CID 10868322

IUPAC2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]cyclohex-2-en-1-one
SMILESCOC[C@@H]1CCCN1C(=O)C1=CCCCC1=O
InChIInChI=1S/C13H19NO3/c1-17-9-10-5-4-8-14(10)13(16)11-6-2-3-7-12(11)15/h6,10H,2-5,7-9H2,1H3/t10-/m0/s1
InChIKeyIHFTZHJVYKXRIQ-JTQLQIEISA-N
MW237.30 g/mol
LogP1.30
Rot. Bonds3

About 2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]cyclohex-2-en-1-one

2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]cyclohex-2-en-1-one (PubChem CID 10868322) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]cyclohex-2-en-1-one
PubChem CID10868322
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]cyclohex-2-en-1-one
SMILESCOC[C@@H]1CCCN1C(=O)C1=CCCCC1=O
InChIInChI=1S/C13H19NO3/c1-17-9-10-5-4-8-14(10)13(16)11-6-2-3-7-12(11)15/h6,10H,2-5,7-9H2,1H3/t10-/m0/s1
InChIKeyIHFTZHJVYKXRIQ-JTQLQIEISA-N
XLogP1.30
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]cyclohex-2-en-1-one?
The IUPAC name of 2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]cyclohex-2-en-1-one (CID 10868322) is 2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]cyclohex-2-en-1-one.
What is the SMILES notation for 2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]cyclohex-2-en-1-one?
The canonical SMILES for 2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]cyclohex-2-en-1-one is COC[C@@H]1CCCN1C(=O)C1=CCCCC1=O.
What is the InChIKey of 2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]cyclohex-2-en-1-one?
The InChIKey is IHFTZHJVYKXRIQ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H19NO3/c1-17-9-10-5-4-8-14(10)13(16)11-6-2-3-7-12(11)15/h6,10H,2-5,7-9H2,1H3/t10-/m0/s1.
What are the key properties of 2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]cyclohex-2-en-1-one?
2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]cyclohex-2-en-1-one has a molecular weight of 237.30 g/mol, XLogP of 1.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]cyclohex-2-en-1-one is sourced from PubChem (CID 10868322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).