(2R,3S)-2,3,6-trimethyl-1-pyrrolidin-1-ylheptane-1,5-dione

C14H25NO2 — CID 134975772

IUPAC(2R,3S)-2,3,6-trimethyl-1-pyrrolidin-1-ylheptane-1,5-dione
SMILESCC(C)C(=O)C[C@H](C)[C@@H](C)C(=O)N1CCCC1
InChIInChI=1S/C14H25NO2/c1-10(2)13(16)9-11(3)12(4)14(17)15-7-5-6-8-15/h10-12H,5-9H2,1-4H3/t11-,12+/m0/s1
InChIKeyOQLHGLVSLDQPMA-NWDGAFQWSA-N
MW239.36 g/mol
LogP2.50
Rot. Bonds5

About (2R,3S)-2,3,6-trimethyl-1-pyrrolidin-1-ylheptane-1,5-dione

(2R,3S)-2,3,6-trimethyl-1-pyrrolidin-1-ylheptane-1,5-dione (PubChem CID 134975772) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is (2R,3S)-2,3,6-trimethyl-1-pyrrolidin-1-ylheptane-1,5-dione.

Molecular Properties

Compound Name(2R,3S)-2,3,6-trimethyl-1-pyrrolidin-1-ylheptane-1,5-dione
PubChem CID134975772
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC Name(2R,3S)-2,3,6-trimethyl-1-pyrrolidin-1-ylheptane-1,5-dione
SMILESCC(C)C(=O)C[C@H](C)[C@@H](C)C(=O)N1CCCC1
InChIInChI=1S/C14H25NO2/c1-10(2)13(16)9-11(3)12(4)14(17)15-7-5-6-8-15/h10-12H,5-9H2,1-4H3/t11-,12+/m0/s1
InChIKeyOQLHGLVSLDQPMA-NWDGAFQWSA-N
XLogP2.50
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2,3,6-trimethyl-1-pyrrolidin-1-ylheptane-1,5-dione?
The IUPAC name of (2R,3S)-2,3,6-trimethyl-1-pyrrolidin-1-ylheptane-1,5-dione (CID 134975772) is (2R,3S)-2,3,6-trimethyl-1-pyrrolidin-1-ylheptane-1,5-dione.
What is the SMILES notation for (2R,3S)-2,3,6-trimethyl-1-pyrrolidin-1-ylheptane-1,5-dione?
The canonical SMILES for (2R,3S)-2,3,6-trimethyl-1-pyrrolidin-1-ylheptane-1,5-dione is CC(C)C(=O)C[C@H](C)[C@@H](C)C(=O)N1CCCC1.
What is the InChIKey of (2R,3S)-2,3,6-trimethyl-1-pyrrolidin-1-ylheptane-1,5-dione?
The InChIKey is OQLHGLVSLDQPMA-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H25NO2/c1-10(2)13(16)9-11(3)12(4)14(17)15-7-5-6-8-15/h10-12H,5-9H2,1-4H3/t11-,12+/m0/s1.
What are the key properties of (2R,3S)-2,3,6-trimethyl-1-pyrrolidin-1-ylheptane-1,5-dione?
(2R,3S)-2,3,6-trimethyl-1-pyrrolidin-1-ylheptane-1,5-dione has a molecular weight of 239.36 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2,3,6-trimethyl-1-pyrrolidin-1-ylheptane-1,5-dione is sourced from PubChem (CID 134975772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).