methyl 4-(6-bromonaphthalen-2-yl)oxy-5-oxopyrrolidine-2-carboxylate

C16H14BrNO4 — CID 22107128

IUPACmethyl 4-(6-bromonaphthalen-2-yl)oxy-5-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(Oc2ccc3cc(Br)ccc3c2)C(=O)N1
InChIInChI=1S/C16H14BrNO4/c1-21-16(20)13-8-14(15(19)18-13)22-12-5-3-9-6-11(17)4-2-10(9)7-12/h2-7,13-14H,8H2,1H3,(H,18,19)
InChIKeyANUQRKMVEGMZQS-UHFFFAOYSA-N
MW364.20 g/mol
LogP2.41
Rot. Bonds3

About methyl 4-(6-bromonaphthalen-2-yl)oxy-5-oxopyrrolidine-2-carboxylate

methyl 4-(6-bromonaphthalen-2-yl)oxy-5-oxopyrrolidine-2-carboxylate (PubChem CID 22107128) has the molecular formula C16H14BrNO4 and a molecular weight of 364.20 g/mol. Its IUPAC name is methyl 4-(6-bromonaphthalen-2-yl)oxy-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(6-bromonaphthalen-2-yl)oxy-5-oxopyrrolidine-2-carboxylate
PubChem CID22107128
Molecular FormulaC16H14BrNO4
Molecular Weight364.20 g/mol
Exact Mass363.01
IUPAC Namemethyl 4-(6-bromonaphthalen-2-yl)oxy-5-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(Oc2ccc3cc(Br)ccc3c2)C(=O)N1
InChIInChI=1S/C16H14BrNO4/c1-21-16(20)13-8-14(15(19)18-13)22-12-5-3-9-6-11(17)4-2-10(9)7-12/h2-7,13-14H,8H2,1H3,(H,18,19)
InChIKeyANUQRKMVEGMZQS-UHFFFAOYSA-N
XLogP2.41
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.20
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[2-(6-bromonaphthalen-1-yl)oxypropanoylamino]-N-[(3S)-2-hydroxy-5-oxooxolan-3-yl]-4-methylpentanamide
CID 44332109
2-(6-bromonaphthalen-2-yl)oxy-N-cyclooctylacetamide
CID 2411101
Methyl 3-(4-(6-hexylphenyl)phenoxy)-2-pyrrolidone-5-carboxylate
CID 22107101
Methyl 3-(2-fluorenoxy)-2-pyrrolidone-5-carboxylate
CID 22107118
Methyl 3-[4-(4-phenylbutyl) phenoxy]-2-pyrrolidone-5-carboxylate
CID 22107148
methyl (2S,4R)-4-(1-bromonaphthalen-2-yl)oxypyrrolidine-2-carboxylate
CID 59287012
Methyl (4R)-4-[(1-bromo-2-naphthyl)oxy]-1-((2S)-2-cyclohexyl-2-{[(hept-6-en-1-yloxy)carbonyl]amino}acetyl)-L-prolinate
CID 59287034
methyl (2S,4R)-4-(3-bromonaphthalen-2-yl)oxypyrrolidine-2-carboxylate
CID 59287103
1-t-Butyl 2-methyl(2s,4r)-4-[(1-bromo-2-naphthyl)oxy]pyrrolidine-1,2-dicarboxylate
CID 59287130
Methyl 3-(4-(3-phenylpropyl)phenoxy]-2-pyrrolidone-5-carboxylate
CID 67767166
(2S,4R)-4-(1-bromonaphthalen-2-yl)oxypyrrolidine-2-carboxylic acid;hydrochloride
CID 68588737
methyl (2S,4R)-4-(3-bromonaphthalen-2-yl)oxypyrrolidin-1-ium-2-carboxylate chloride
CID 87508077

Frequently Asked Questions

What is the IUPAC name of methyl 4-(6-bromonaphthalen-2-yl)oxy-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of methyl 4-(6-bromonaphthalen-2-yl)oxy-5-oxopyrrolidine-2-carboxylate (CID 22107128) is methyl 4-(6-bromonaphthalen-2-yl)oxy-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 4-(6-bromonaphthalen-2-yl)oxy-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for methyl 4-(6-bromonaphthalen-2-yl)oxy-5-oxopyrrolidine-2-carboxylate is COC(=O)C1CC(Oc2ccc3cc(Br)ccc3c2)C(=O)N1.
What is the InChIKey of methyl 4-(6-bromonaphthalen-2-yl)oxy-5-oxopyrrolidine-2-carboxylate?
The InChIKey is ANUQRKMVEGMZQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO4/c1-21-16(20)13-8-14(15(19)18-13)22-12-5-3-9-6-11(17)4-2-10(9)7-12/h2-7,13-14H,8H2,1H3,(H,18,19).
What are the key properties of methyl 4-(6-bromonaphthalen-2-yl)oxy-5-oxopyrrolidine-2-carboxylate?
methyl 4-(6-bromonaphthalen-2-yl)oxy-5-oxopyrrolidine-2-carboxylate has a molecular weight of 364.20 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(6-bromonaphthalen-2-yl)oxy-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 22107128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).