1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]heptane-1,6-dione

C13H23NO3 — CID 171083813

IUPAC1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]heptane-1,6-dione
SMILESCOC[C@@H]1CCCN1C(=O)CCCCC(C)=O
InChIInChI=1S/C13H23NO3/c1-11(15)6-3-4-8-13(16)14-9-5-7-12(14)10-17-2/h12H,3-10H2,1-2H3/t12-/m0/s1
InChIKeyUDKSTZJHMNRBFC-LBPRGKRZSA-N
MW241.33 g/mol
LogP1.77
Rot. Bonds7

About 1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]heptane-1,6-dione

1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]heptane-1,6-dione (PubChem CID 171083813) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is 1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]heptane-1,6-dione.

Molecular Properties

Compound Name1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]heptane-1,6-dione
PubChem CID171083813
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]heptane-1,6-dione
SMILESCOC[C@@H]1CCCN1C(=O)CCCCC(C)=O
InChIInChI=1S/C13H23NO3/c1-11(15)6-3-4-8-13(16)14-9-5-7-12(14)10-17-2/h12H,3-10H2,1-2H3/t12-/m0/s1
InChIKeyUDKSTZJHMNRBFC-LBPRGKRZSA-N
XLogP1.77
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]heptane-1,6-dione?
The IUPAC name of 1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]heptane-1,6-dione (CID 171083813) is 1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]heptane-1,6-dione.
What is the SMILES notation for 1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]heptane-1,6-dione?
The canonical SMILES for 1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]heptane-1,6-dione is COC[C@@H]1CCCN1C(=O)CCCCC(C)=O.
What is the InChIKey of 1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]heptane-1,6-dione?
The InChIKey is UDKSTZJHMNRBFC-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H23NO3/c1-11(15)6-3-4-8-13(16)14-9-5-7-12(14)10-17-2/h12H,3-10H2,1-2H3/t12-/m0/s1.
What are the key properties of 1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]heptane-1,6-dione?
1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]heptane-1,6-dione has a molecular weight of 241.33 g/mol, XLogP of 1.77, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]heptane-1,6-dione is sourced from PubChem (CID 171083813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).