[(3S,4R)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-piperidin-4-ylmethanone

C12H22N2O2 — CID 129499446

IUPAC[(3S,4R)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-piperidin-4-ylmethanone
SMILESC[C@H]1CN(C(=O)C2CCNCC2)C[C@H]1CO
InChIInChI=1S/C12H22N2O2/c1-9-6-14(7-11(9)8-15)12(16)10-2-4-13-5-3-10/h9-11,13,15H,2-8H2,1H3/t9-,11-/m0/s1
InChIKeySIIMHNAYKJPOFQ-ONGXEEELSA-N
MW226.32 g/mol
LogP0.07
Rot. Bonds2

About [(3S,4R)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-piperidin-4-ylmethanone

[(3S,4R)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-piperidin-4-ylmethanone (PubChem CID 129499446) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is [(3S,4R)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-piperidin-4-ylmethanone.

Molecular Properties

Compound Name[(3S,4R)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-piperidin-4-ylmethanone
PubChem CID129499446
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name[(3S,4R)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-piperidin-4-ylmethanone
SMILESC[C@H]1CN(C(=O)C2CCNCC2)C[C@H]1CO
InChIInChI=1S/C12H22N2O2/c1-9-6-14(7-11(9)8-15)12(16)10-2-4-13-5-3-10/h9-11,13,15H,2-8H2,1H3/t9-,11-/m0/s1
InChIKeySIIMHNAYKJPOFQ-ONGXEEELSA-N
XLogP0.07
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-piperidin-4-ylmethanone?
The IUPAC name of [(3S,4R)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-piperidin-4-ylmethanone (CID 129499446) is [(3S,4R)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-piperidin-4-ylmethanone.
What is the SMILES notation for [(3S,4R)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-piperidin-4-ylmethanone?
The canonical SMILES for [(3S,4R)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-piperidin-4-ylmethanone is C[C@H]1CN(C(=O)C2CCNCC2)C[C@H]1CO.
What is the InChIKey of [(3S,4R)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-piperidin-4-ylmethanone?
The InChIKey is SIIMHNAYKJPOFQ-ONGXEEELSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-9-6-14(7-11(9)8-15)12(16)10-2-4-13-5-3-10/h9-11,13,15H,2-8H2,1H3/t9-,11-/m0/s1.
What are the key properties of [(3S,4R)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-piperidin-4-ylmethanone?
[(3S,4R)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-piperidin-4-ylmethanone has a molecular weight of 226.32 g/mol, XLogP of 0.07, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-(hydroxymethyl)-4-methylpyrrolidin-1-yl]-piperidin-4-ylmethanone is sourced from PubChem (CID 129499446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).