methyl (2R)-1-[2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]-2-methylpyrrolidin-1-ium-1-carboxylate

C20H28NO4+ — CID 57286903

IUPACmethyl (2R)-1-[2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]-2-methylpyrrolidin-1-ium-1-carboxylate
SMILESCOC(=O)[N+]1(C(=O)CC2CCc3cc(OC)ccc3C2)CCC[C@H]1C
InChIInChI=1S/C20H28NO4/c1-14-5-4-10-21(14,20(23)25-3)19(22)12-15-6-7-17-13-18(24-2)9-8-16(17)11-15/h8-9,13-15H,4-7,10-12H2,1-3H3/q+1/t14-,15?,21?/m1/s1
InChIKeySAYFXPQYTIWKCK-UMRPUCSYSA-N
MW346.45 g/mol
LogP3.48
Rot. Bonds3

About methyl (2R)-1-[2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]-2-methylpyrrolidin-1-ium-1-carboxylate

methyl (2R)-1-[2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]-2-methylpyrrolidin-1-ium-1-carboxylate (PubChem CID 57286903) has the molecular formula C20H28NO4+ and a molecular weight of 346.45 g/mol. Its IUPAC name is methyl (2R)-1-[2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]-2-methylpyrrolidin-1-ium-1-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-1-[2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]-2-methylpyrrolidin-1-ium-1-carboxylate
PubChem CID57286903
Molecular FormulaC20H28NO4+
Molecular Weight346.45 g/mol
Exact Mass346.20
IUPAC Namemethyl (2R)-1-[2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]-2-methylpyrrolidin-1-ium-1-carboxylate
SMILESCOC(=O)[N+]1(C(=O)CC2CCc3cc(OC)ccc3C2)CCC[C@H]1C
InChIInChI=1S/C20H28NO4/c1-14-5-4-10-21(14,20(23)25-3)19(22)12-15-6-7-17-13-18(24-2)9-8-16(17)11-15/h8-9,13-15H,4-7,10-12H2,1-3H3/q+1/t14-,15?,21?/m1/s1
InChIKeySAYFXPQYTIWKCK-UMRPUCSYSA-N
XLogP3.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetamide
CID 131876575
(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methanamine
CID 15718592
methyl (2S)-1-[2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]pyrrolidine-2-carboxylate
CID 15124130
methyl (2R)-6-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 22882753
2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[(2R)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethanone
CID 57276992
methyl 2-hydroxy-2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetate
CID 54467524
2-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]acetic acid
CID 13472347
2-[[(2R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]phenol
CID 124560099
4-[[benzyl-[2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]amino]methyl]benzoic acid
CID 131678563
2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-1-[(2S)-2-(pyrrolidine-1-carbonyl)-4-sulfanylidenepyrrolidin-3-yl]ethanone
CID 18645781
1-[3-[(dimethylamino)methyl]-3,4-dihydro-2H-quinolin-1-yl]-2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)ethanone;oxalic acid
CID 18332998
[(2R)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]hydrazine
CID 124537599

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-1-[2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]-2-methylpyrrolidin-1-ium-1-carboxylate?
The IUPAC name of methyl (2R)-1-[2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]-2-methylpyrrolidin-1-ium-1-carboxylate (CID 57286903) is methyl (2R)-1-[2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]-2-methylpyrrolidin-1-ium-1-carboxylate.
What is the SMILES notation for methyl (2R)-1-[2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]-2-methylpyrrolidin-1-ium-1-carboxylate?
The canonical SMILES for methyl (2R)-1-[2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]-2-methylpyrrolidin-1-ium-1-carboxylate is COC(=O)[N+]1(C(=O)CC2CCc3cc(OC)ccc3C2)CCC[C@H]1C.
What is the InChIKey of methyl (2R)-1-[2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]-2-methylpyrrolidin-1-ium-1-carboxylate?
The InChIKey is SAYFXPQYTIWKCK-UMRPUCSYSA-N. The full InChI is InChI=1S/C20H28NO4/c1-14-5-4-10-21(14,20(23)25-3)19(22)12-15-6-7-17-13-18(24-2)9-8-16(17)11-15/h8-9,13-15H,4-7,10-12H2,1-3H3/q+1/t14-,15?,21?/m1/s1.
What are the key properties of methyl (2R)-1-[2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]-2-methylpyrrolidin-1-ium-1-carboxylate?
methyl (2R)-1-[2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]-2-methylpyrrolidin-1-ium-1-carboxylate has a molecular weight of 346.45 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-1-[2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]-2-methylpyrrolidin-1-ium-1-carboxylate is sourced from PubChem (CID 57286903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).