1-[[(2R,4R)-2-[(1R,2S,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]-1,3-dioxolan-4-yl]methyl]pyrrolidine

C17H29NO2 — CID 25276905

IUPAC1-[[(2R,4R)-2-[(1R,2S,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]-1,3-dioxolan-4-yl]methyl]pyrrolidine
SMILESCC1=C[C@H](C)[C@H]([C@@H]2OC[C@@H](CN3CCCC3)O2)[C@@H](C)C1
InChIInChI=1S/C17H29NO2/c1-12-8-13(2)16(14(3)9-12)17-19-11-15(20-17)10-18-6-4-5-7-18/h8,13-17H,4-7,9-11H2,1-3H3/t13-,14-,15+,16-,17+/m0/s1
InChIKeyFTLAMGAOAHIHBM-ZOFXXKQRSA-N
MW279.42 g/mol
LogP3.06
Rot. Bonds3

About 1-[[(2R,4R)-2-[(1R,2S,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]-1,3-dioxolan-4-yl]methyl]pyrrolidine

1-[[(2R,4R)-2-[(1R,2S,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]-1,3-dioxolan-4-yl]methyl]pyrrolidine (PubChem CID 25276905) has the molecular formula C17H29NO2 and a molecular weight of 279.42 g/mol. Its IUPAC name is 1-[[(2R,4R)-2-[(1R,2S,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]-1,3-dioxolan-4-yl]methyl]pyrrolidine.

Molecular Properties

Compound Name1-[[(2R,4R)-2-[(1R,2S,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]-1,3-dioxolan-4-yl]methyl]pyrrolidine
PubChem CID25276905
Molecular FormulaC17H29NO2
Molecular Weight279.42 g/mol
Exact Mass279.22
IUPAC Name1-[[(2R,4R)-2-[(1R,2S,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]-1,3-dioxolan-4-yl]methyl]pyrrolidine
SMILESCC1=C[C@H](C)[C@H]([C@@H]2OC[C@@H](CN3CCCC3)O2)[C@@H](C)C1
InChIInChI=1S/C17H29NO2/c1-12-8-13(2)16(14(3)9-12)17-19-11-15(20-17)10-18-6-4-5-7-18/h8,13-17H,4-7,9-11H2,1-3H3/t13-,14-,15+,16-,17+/m0/s1
InChIKeyFTLAMGAOAHIHBM-ZOFXXKQRSA-N
XLogP3.06
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[[(2R,4R)-2-[(1R,2S,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]-1,3-dioxolan-4-yl]methyl]pyrrolidine with MolForge

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Related Compounds

(2R,4R)-4-(chloromethyl)-2-[(1R,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]-1,3-dioxolane
CID 11900414
4-(chloromethyl)-2-(2,4,6-trimethylcyclohex-3-en-1-yl)-1,3-dioxolane
CID 3115175
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
1-(oxiran-2-ylmethyl)pyrrolidine
CID 13313617
1-[[(2R)-oxiran-2-yl]methyl]pyrrolidine
CID 40505235
1-[[(2R,4R)-2-[(1S,6R)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-1,3-dioxolan-4-yl]methyl]piperidine
CID 25423060
(2S,5S)-4,4,5-trimethyl-2-[(1S,2R,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]-1,3-dioxolane
CID 98188712
1-[[(2R,4R)-2-[2-(4-tert-butylphenyl)ethyl]-1,3-dioxolan-4-yl]methyl]pyrrolidine
CID 804531
(2S)-3-(2-diphenylphosphorylethyl)-2-[(1S,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]-1,3-oxazolidine
CID 98340750
1-[[(2S,4S)-2-[(2R)-2,4,4-trimethylpentyl]-1,3-dioxolan-4-yl]methyl]piperidine
CID 1378756
4-methyl-1-[[(2R)-oxiran-2-yl]methyl]piperidine
CID 40505250
3-methyl-1-(oxiran-2-ylmethyl)-azacyclopentadecane
CID 146534303

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,4R)-2-[(1R,2S,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]-1,3-dioxolan-4-yl]methyl]pyrrolidine?
The IUPAC name of 1-[[(2R,4R)-2-[(1R,2S,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]-1,3-dioxolan-4-yl]methyl]pyrrolidine (CID 25276905) is 1-[[(2R,4R)-2-[(1R,2S,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]-1,3-dioxolan-4-yl]methyl]pyrrolidine.
What is the SMILES notation for 1-[[(2R,4R)-2-[(1R,2S,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]-1,3-dioxolan-4-yl]methyl]pyrrolidine?
The canonical SMILES for 1-[[(2R,4R)-2-[(1R,2S,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]-1,3-dioxolan-4-yl]methyl]pyrrolidine is CC1=C[C@H](C)[C@H]([C@@H]2OC[C@@H](CN3CCCC3)O2)[C@@H](C)C1.
What is the InChIKey of 1-[[(2R,4R)-2-[(1R,2S,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]-1,3-dioxolan-4-yl]methyl]pyrrolidine?
The InChIKey is FTLAMGAOAHIHBM-ZOFXXKQRSA-N. The full InChI is InChI=1S/C17H29NO2/c1-12-8-13(2)16(14(3)9-12)17-19-11-15(20-17)10-18-6-4-5-7-18/h8,13-17H,4-7,9-11H2,1-3H3/t13-,14-,15+,16-,17+/m0/s1.
What are the key properties of 1-[[(2R,4R)-2-[(1R,2S,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]-1,3-dioxolan-4-yl]methyl]pyrrolidine?
1-[[(2R,4R)-2-[(1R,2S,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]-1,3-dioxolan-4-yl]methyl]pyrrolidine has a molecular weight of 279.42 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,4R)-2-[(1R,2S,6S)-2,4,6-trimethylcyclohex-3-en-1-yl]-1,3-dioxolan-4-yl]methyl]pyrrolidine is sourced from PubChem (CID 25276905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).