1-[[(2R,4S)-2-[(2S,3R)-3,8,8-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]-1,3-dioxolan-4-yl]methyl]piperidine

C22H37NO2 — CID 7001572

IUPAC1-[[(2R,4S)-2-[(2S,3R)-3,8,8-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]-1,3-dioxolan-4-yl]methyl]piperidine
SMILESC[C@@H]1CC2=C(C[C@@H]1[C@@H]1OC[C@H](CN3CCCCC3)O1)C(C)(C)CCC2
InChIInChI=1S/C22H37NO2/c1-16-12-17-8-7-9-22(2,3)20(17)13-19(16)21-24-15-18(25-21)14-23-10-5-4-6-11-23/h16,18-19,21H,4-15H2,1-3H3/t16-,18+,19+,21-/m1/s1
InChIKeyGWNYATQURCVOGA-BOFXEDATSA-N
MW347.54 g/mol
LogP4.77
Rot. Bonds3

About 1-[[(2R,4S)-2-[(2S,3R)-3,8,8-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]-1,3-dioxolan-4-yl]methyl]piperidine

1-[[(2R,4S)-2-[(2S,3R)-3,8,8-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]-1,3-dioxolan-4-yl]methyl]piperidine (PubChem CID 7001572) has the molecular formula C22H37NO2 and a molecular weight of 347.54 g/mol. Its IUPAC name is 1-[[(2R,4S)-2-[(2S,3R)-3,8,8-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]-1,3-dioxolan-4-yl]methyl]piperidine.

Molecular Properties

Compound Name1-[[(2R,4S)-2-[(2S,3R)-3,8,8-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]-1,3-dioxolan-4-yl]methyl]piperidine
PubChem CID7001572
Molecular FormulaC22H37NO2
Molecular Weight347.54 g/mol
Exact Mass347.28
IUPAC Name1-[[(2R,4S)-2-[(2S,3R)-3,8,8-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]-1,3-dioxolan-4-yl]methyl]piperidine
SMILESC[C@@H]1CC2=C(C[C@@H]1[C@@H]1OC[C@H](CN3CCCCC3)O1)C(C)(C)CCC2
InChIInChI=1S/C22H37NO2/c1-16-12-17-8-7-9-22(2,3)20(17)13-19(16)21-24-15-18(25-21)14-23-10-5-4-6-11-23/h16,18-19,21H,4-15H2,1-3H3/t16-,18+,19+,21-/m1/s1
InChIKeyGWNYATQURCVOGA-BOFXEDATSA-N
XLogP4.77
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.54
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,4S)-2-[(2S,3R)-3,8,8-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]-1,3-dioxolan-4-yl]methyl]piperidine?
The IUPAC name of 1-[[(2R,4S)-2-[(2S,3R)-3,8,8-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]-1,3-dioxolan-4-yl]methyl]piperidine (CID 7001572) is 1-[[(2R,4S)-2-[(2S,3R)-3,8,8-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]-1,3-dioxolan-4-yl]methyl]piperidine.
What is the SMILES notation for 1-[[(2R,4S)-2-[(2S,3R)-3,8,8-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]-1,3-dioxolan-4-yl]methyl]piperidine?
The canonical SMILES for 1-[[(2R,4S)-2-[(2S,3R)-3,8,8-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]-1,3-dioxolan-4-yl]methyl]piperidine is C[C@@H]1CC2=C(C[C@@H]1[C@@H]1OC[C@H](CN3CCCCC3)O1)C(C)(C)CCC2.
What is the InChIKey of 1-[[(2R,4S)-2-[(2S,3R)-3,8,8-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]-1,3-dioxolan-4-yl]methyl]piperidine?
The InChIKey is GWNYATQURCVOGA-BOFXEDATSA-N. The full InChI is InChI=1S/C22H37NO2/c1-16-12-17-8-7-9-22(2,3)20(17)13-19(16)21-24-15-18(25-21)14-23-10-5-4-6-11-23/h16,18-19,21H,4-15H2,1-3H3/t16-,18+,19+,21-/m1/s1.
What are the key properties of 1-[[(2R,4S)-2-[(2S,3R)-3,8,8-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]-1,3-dioxolan-4-yl]methyl]piperidine?
1-[[(2R,4S)-2-[(2S,3R)-3,8,8-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]-1,3-dioxolan-4-yl]methyl]piperidine has a molecular weight of 347.54 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,4S)-2-[(2S,3R)-3,8,8-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]-1,3-dioxolan-4-yl]methyl]piperidine is sourced from PubChem (CID 7001572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).