(2S)-2-(methoxymethyl)-1-(3-methyl-4-propan-2-ylphenyl)pyrrolidine

C16H25NO — CID 58970006

IUPAC(2S)-2-(methoxymethyl)-1-(3-methyl-4-propan-2-ylphenyl)pyrrolidine
SMILESCOC[C@@H]1CCCN1c1ccc(C(C)C)c(C)c1
InChIInChI=1S/C16H25NO/c1-12(2)16-8-7-14(10-13(16)3)17-9-5-6-15(17)11-18-4/h7-8,10,12,15H,5-6,9,11H2,1-4H3/t15-/m0/s1
InChIKeyDFMZLEMFFTWAIZ-HNNXBMFYSA-N
MW247.38 g/mol
LogP3.73
Rot. Bonds4

About (2S)-2-(methoxymethyl)-1-(3-methyl-4-propan-2-ylphenyl)pyrrolidine

(2S)-2-(methoxymethyl)-1-(3-methyl-4-propan-2-ylphenyl)pyrrolidine (PubChem CID 58970006) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is (2S)-2-(methoxymethyl)-1-(3-methyl-4-propan-2-ylphenyl)pyrrolidine.

Molecular Properties

Compound Name(2S)-2-(methoxymethyl)-1-(3-methyl-4-propan-2-ylphenyl)pyrrolidine
PubChem CID58970006
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name(2S)-2-(methoxymethyl)-1-(3-methyl-4-propan-2-ylphenyl)pyrrolidine
SMILESCOC[C@@H]1CCCN1c1ccc(C(C)C)c(C)c1
InChIInChI=1S/C16H25NO/c1-12(2)16-8-7-14(10-13(16)3)17-9-5-6-15(17)11-18-4/h7-8,10,12,15H,5-6,9,11H2,1-4H3/t15-/m0/s1
InChIKeyDFMZLEMFFTWAIZ-HNNXBMFYSA-N
XLogP3.73
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methoxymethyl)-1-(3-methyl-4-propan-2-ylphenyl)pyrrolidine?
The IUPAC name of (2S)-2-(methoxymethyl)-1-(3-methyl-4-propan-2-ylphenyl)pyrrolidine (CID 58970006) is (2S)-2-(methoxymethyl)-1-(3-methyl-4-propan-2-ylphenyl)pyrrolidine.
What is the SMILES notation for (2S)-2-(methoxymethyl)-1-(3-methyl-4-propan-2-ylphenyl)pyrrolidine?
The canonical SMILES for (2S)-2-(methoxymethyl)-1-(3-methyl-4-propan-2-ylphenyl)pyrrolidine is COC[C@@H]1CCCN1c1ccc(C(C)C)c(C)c1.
What is the InChIKey of (2S)-2-(methoxymethyl)-1-(3-methyl-4-propan-2-ylphenyl)pyrrolidine?
The InChIKey is DFMZLEMFFTWAIZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H25NO/c1-12(2)16-8-7-14(10-13(16)3)17-9-5-6-15(17)11-18-4/h7-8,10,12,15H,5-6,9,11H2,1-4H3/t15-/m0/s1.
What are the key properties of (2S)-2-(methoxymethyl)-1-(3-methyl-4-propan-2-ylphenyl)pyrrolidine?
(2S)-2-(methoxymethyl)-1-(3-methyl-4-propan-2-ylphenyl)pyrrolidine has a molecular weight of 247.38 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(methoxymethyl)-1-(3-methyl-4-propan-2-ylphenyl)pyrrolidine is sourced from PubChem (CID 58970006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).