(2S)-2-(6-tert-butyl-3,4-dihydro-1H-isochromen-8-yl)-4-(methoxymethyl)pyrrolidine

C19H29NO2 — CID 171606520

IUPAC(2S)-2-(6-tert-butyl-3,4-dihydro-1H-isochromen-8-yl)-4-(methoxymethyl)pyrrolidine
SMILESCOCC1CN[C@H](c2cc(C(C)(C)C)cc3c2COCC3)C1
InChIInChI=1S/C19H29NO2/c1-19(2,3)15-8-14-5-6-22-12-17(14)16(9-15)18-7-13(10-20-18)11-21-4/h8-9,13,18,20H,5-7,10-12H2,1-4H3/t13?,18-/m0/s1
InChIKeyWIXPOAFCCKYINO-UWBLVGDVSA-N
MW303.45 g/mol
LogP3.35
Rot. Bonds3

About (2S)-2-(6-tert-butyl-3,4-dihydro-1H-isochromen-8-yl)-4-(methoxymethyl)pyrrolidine

(2S)-2-(6-tert-butyl-3,4-dihydro-1H-isochromen-8-yl)-4-(methoxymethyl)pyrrolidine (PubChem CID 171606520) has the molecular formula C19H29NO2 and a molecular weight of 303.45 g/mol. Its IUPAC name is (2S)-2-(6-tert-butyl-3,4-dihydro-1H-isochromen-8-yl)-4-(methoxymethyl)pyrrolidine.

Molecular Properties

Compound Name(2S)-2-(6-tert-butyl-3,4-dihydro-1H-isochromen-8-yl)-4-(methoxymethyl)pyrrolidine
PubChem CID171606520
Molecular FormulaC19H29NO2
Molecular Weight303.45 g/mol
Exact Mass303.22
IUPAC Name(2S)-2-(6-tert-butyl-3,4-dihydro-1H-isochromen-8-yl)-4-(methoxymethyl)pyrrolidine
SMILESCOCC1CN[C@H](c2cc(C(C)(C)C)cc3c2COCC3)C1
InChIInChI=1S/C19H29NO2/c1-19(2,3)15-8-14-5-6-22-12-17(14)16(9-15)18-7-13(10-20-18)11-21-4/h8-9,13,18,20H,5-7,10-12H2,1-4H3/t13?,18-/m0/s1
InChIKeyWIXPOAFCCKYINO-UWBLVGDVSA-N
XLogP3.35
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(6-tert-butyl-3,4-dihydro-1H-isochromen-8-yl)-4-(methoxymethyl)pyrrolidine?
The IUPAC name of (2S)-2-(6-tert-butyl-3,4-dihydro-1H-isochromen-8-yl)-4-(methoxymethyl)pyrrolidine (CID 171606520) is (2S)-2-(6-tert-butyl-3,4-dihydro-1H-isochromen-8-yl)-4-(methoxymethyl)pyrrolidine.
What is the SMILES notation for (2S)-2-(6-tert-butyl-3,4-dihydro-1H-isochromen-8-yl)-4-(methoxymethyl)pyrrolidine?
The canonical SMILES for (2S)-2-(6-tert-butyl-3,4-dihydro-1H-isochromen-8-yl)-4-(methoxymethyl)pyrrolidine is COCC1CN[C@H](c2cc(C(C)(C)C)cc3c2COCC3)C1.
What is the InChIKey of (2S)-2-(6-tert-butyl-3,4-dihydro-1H-isochromen-8-yl)-4-(methoxymethyl)pyrrolidine?
The InChIKey is WIXPOAFCCKYINO-UWBLVGDVSA-N. The full InChI is InChI=1S/C19H29NO2/c1-19(2,3)15-8-14-5-6-22-12-17(14)16(9-15)18-7-13(10-20-18)11-21-4/h8-9,13,18,20H,5-7,10-12H2,1-4H3/t13?,18-/m0/s1.
What are the key properties of (2S)-2-(6-tert-butyl-3,4-dihydro-1H-isochromen-8-yl)-4-(methoxymethyl)pyrrolidine?
(2S)-2-(6-tert-butyl-3,4-dihydro-1H-isochromen-8-yl)-4-(methoxymethyl)pyrrolidine has a molecular weight of 303.45 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(6-tert-butyl-3,4-dihydro-1H-isochromen-8-yl)-4-(methoxymethyl)pyrrolidine is sourced from PubChem (CID 171606520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).