methyl acetate;4-methyl-1-[[(1S,2S)-2-methyl-4-piperidin-1-ylcyclopentyl]methyl]piperidine

C21H40N2O2 — CID 90921020

IUPACmethyl acetate;4-methyl-1-[[(1S,2S)-2-methyl-4-piperidin-1-ylcyclopentyl]methyl]piperidine
SMILESCC1CCN(C[C@H]2CC(N3CCCCC3)C[C@@H]2C)CC1.COC(C)=O
InChIInChI=1S/C18H34N2.C3H6O2/c1-15-6-10-19(11-7-15)14-17-13-18(12-16(17)2)20-8-4-3-5-9-20;1-3(4)5-2/h15-18H,3-14H2,1-2H3;1-2H3/t16-,17+,18?;/m0./s1
InChIKeyXBBSSROTPXLBFM-NMVUSRFUSA-N
MW352.56 g/mol
LogP3.80
Rot. Bonds3

About methyl acetate;4-methyl-1-[[(1S,2S)-2-methyl-4-piperidin-1-ylcyclopentyl]methyl]piperidine

methyl acetate;4-methyl-1-[[(1S,2S)-2-methyl-4-piperidin-1-ylcyclopentyl]methyl]piperidine (PubChem CID 90921020) has the molecular formula C21H40N2O2 and a molecular weight of 352.56 g/mol. Its IUPAC name is methyl acetate;4-methyl-1-[[(1S,2S)-2-methyl-4-piperidin-1-ylcyclopentyl]methyl]piperidine.

Molecular Properties

Compound Namemethyl acetate;4-methyl-1-[[(1S,2S)-2-methyl-4-piperidin-1-ylcyclopentyl]methyl]piperidine
PubChem CID90921020
Molecular FormulaC21H40N2O2
Molecular Weight352.56 g/mol
Exact Mass352.31
IUPAC Namemethyl acetate;4-methyl-1-[[(1S,2S)-2-methyl-4-piperidin-1-ylcyclopentyl]methyl]piperidine
SMILESCC1CCN(C[C@H]2CC(N3CCCCC3)C[C@@H]2C)CC1.COC(C)=O
InChIInChI=1S/C18H34N2.C3H6O2/c1-15-6-10-19(11-7-15)14-17-13-18(12-16(17)2)20-8-4-3-5-9-20;1-3(4)5-2/h15-18H,3-14H2,1-2H3;1-2H3/t16-,17+,18?;/m0./s1
InChIKeyXBBSSROTPXLBFM-NMVUSRFUSA-N
XLogP3.80
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.56
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl acetate;4-methyl-1-[[(1S,2S)-2-methyl-4-piperidin-1-ylcyclopentyl]methyl]piperidine?
The IUPAC name of methyl acetate;4-methyl-1-[[(1S,2S)-2-methyl-4-piperidin-1-ylcyclopentyl]methyl]piperidine (CID 90921020) is methyl acetate;4-methyl-1-[[(1S,2S)-2-methyl-4-piperidin-1-ylcyclopentyl]methyl]piperidine.
What is the SMILES notation for methyl acetate;4-methyl-1-[[(1S,2S)-2-methyl-4-piperidin-1-ylcyclopentyl]methyl]piperidine?
The canonical SMILES for methyl acetate;4-methyl-1-[[(1S,2S)-2-methyl-4-piperidin-1-ylcyclopentyl]methyl]piperidine is CC1CCN(C[C@H]2CC(N3CCCCC3)C[C@@H]2C)CC1.COC(C)=O.
What is the InChIKey of methyl acetate;4-methyl-1-[[(1S,2S)-2-methyl-4-piperidin-1-ylcyclopentyl]methyl]piperidine?
The InChIKey is XBBSSROTPXLBFM-NMVUSRFUSA-N. The full InChI is InChI=1S/C18H34N2.C3H6O2/c1-15-6-10-19(11-7-15)14-17-13-18(12-16(17)2)20-8-4-3-5-9-20;1-3(4)5-2/h15-18H,3-14H2,1-2H3;1-2H3/t16-,17+,18?;/m0./s1.
What are the key properties of methyl acetate;4-methyl-1-[[(1S,2S)-2-methyl-4-piperidin-1-ylcyclopentyl]methyl]piperidine?
methyl acetate;4-methyl-1-[[(1S,2S)-2-methyl-4-piperidin-1-ylcyclopentyl]methyl]piperidine has a molecular weight of 352.56 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl acetate;4-methyl-1-[[(1S,2S)-2-methyl-4-piperidin-1-ylcyclopentyl]methyl]piperidine is sourced from PubChem (CID 90921020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).