1-[2-(6-bromonaphthalen-2-yl)oxyacetyl]-3-methylpyrrolidine-3-carboxylic acid

C18H18BrNO4 — CID 119256117

IUPAC1-[2-(6-bromonaphthalen-2-yl)oxyacetyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)COc2ccc3cc(Br)ccc3c2)C1
InChIInChI=1S/C18H18BrNO4/c1-18(17(22)23)6-7-20(11-18)16(21)10-24-15-5-3-12-8-14(19)4-2-13(12)9-15/h2-5,8-9H,6-7,10-11H2,1H3,(H,22,23)
InChIKeyVOCZVILGVNLMIX-UHFFFAOYSA-N
MW392.25 g/mol
LogP3.30
Rot. Bonds4

About 1-[2-(6-bromonaphthalen-2-yl)oxyacetyl]-3-methylpyrrolidine-3-carboxylic acid

1-[2-(6-bromonaphthalen-2-yl)oxyacetyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 119256117) has the molecular formula C18H18BrNO4 and a molecular weight of 392.25 g/mol. Its IUPAC name is 1-[2-(6-bromonaphthalen-2-yl)oxyacetyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(6-bromonaphthalen-2-yl)oxyacetyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID119256117
Molecular FormulaC18H18BrNO4
Molecular Weight392.25 g/mol
Exact Mass391.04
IUPAC Name1-[2-(6-bromonaphthalen-2-yl)oxyacetyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)COc2ccc3cc(Br)ccc3c2)C1
InChIInChI=1S/C18H18BrNO4/c1-18(17(22)23)6-7-20(11-18)16(21)10-24-15-5-3-12-8-14(19)4-2-13(12)9-15/h2-5,8-9H,6-7,10-11H2,1H3,(H,22,23)
InChIKeyVOCZVILGVNLMIX-UHFFFAOYSA-N
XLogP3.30
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(6-bromonaphthalen-2-yl)oxyacetyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119258071
1-[2-(4-fluorophenoxy)acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63146320
1-(4-acetylpiperazin-1-yl)-2-(6-bromonaphthalen-2-yl)oxyethanone
CID 51142094
methyl 1-[2-(6-bromonaphthalen-2-yl)oxyacetyl]-4-phenylpiperidine-4-carboxylate
CID 55776250
1-[2-(4-bromo-2-methylphenyl)acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 120529334
1-[2-(4-chlorophenoxy)acetyl]-3-methylpiperidine-3-carboxylic acid
CID 63133874
(3S)-1-[3-(3,4-dimethylphenoxy)propanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124696669
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(6-bromonaphthalen-2-yl)oxyethanone
CID 119411617
(3S)-1-[2-(2-fluoro-5-methylphenoxy)acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124697935
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(6-bromonaphthalen-2-yl)oxyethanone
CID 119519137
1-[2-(2-chloro-5-methylphenoxy)acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63146259
3-methyl-1-[2-(2-phenylmethoxyphenoxy)acetyl]pyrrolidine-3-carboxylic acid
CID 119256206

Frequently Asked Questions

What is the IUPAC name of 1-[2-(6-bromonaphthalen-2-yl)oxyacetyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(6-bromonaphthalen-2-yl)oxyacetyl]-3-methylpyrrolidine-3-carboxylic acid (CID 119256117) is 1-[2-(6-bromonaphthalen-2-yl)oxyacetyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(6-bromonaphthalen-2-yl)oxyacetyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(6-bromonaphthalen-2-yl)oxyacetyl]-3-methylpyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)COc2ccc3cc(Br)ccc3c2)C1.
What is the InChIKey of 1-[2-(6-bromonaphthalen-2-yl)oxyacetyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is VOCZVILGVNLMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO4/c1-18(17(22)23)6-7-20(11-18)16(21)10-24-15-5-3-12-8-14(19)4-2-13(12)9-15/h2-5,8-9H,6-7,10-11H2,1H3,(H,22,23).
What are the key properties of 1-[2-(6-bromonaphthalen-2-yl)oxyacetyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[2-(6-bromonaphthalen-2-yl)oxyacetyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 392.25 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6-bromonaphthalen-2-yl)oxyacetyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119256117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).