2-[2-(4-bromonaphthalen-1-yl)-2-oxoethoxy]carbonylpyrrolidine-1-carboxylic acid

C18H16BrNO5 — CID 66788304

IUPAC2-[2-(4-bromonaphthalen-1-yl)-2-oxoethoxy]carbonylpyrrolidine-1-carboxylic acid
SMILESO=C(COC(=O)C1CCCN1C(=O)O)c1ccc(Br)c2ccccc12
InChIInChI=1S/C18H16BrNO5/c19-14-8-7-13(11-4-1-2-5-12(11)14)16(21)10-25-17(22)15-6-3-9-20(15)18(23)24/h1-2,4-5,7-8,15H,3,6,9-10H2,(H,23,24)
InChIKeyIIOXHBMZZSIEDW-UHFFFAOYSA-N
MW406.23 g/mol
LogP3.47
Rot. Bonds4

About 2-[2-(4-bromonaphthalen-1-yl)-2-oxoethoxy]carbonylpyrrolidine-1-carboxylic acid

2-[2-(4-bromonaphthalen-1-yl)-2-oxoethoxy]carbonylpyrrolidine-1-carboxylic acid (PubChem CID 66788304) has the molecular formula C18H16BrNO5 and a molecular weight of 406.23 g/mol. Its IUPAC name is 2-[2-(4-bromonaphthalen-1-yl)-2-oxoethoxy]carbonylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-(4-bromonaphthalen-1-yl)-2-oxoethoxy]carbonylpyrrolidine-1-carboxylic acid
PubChem CID66788304
Molecular FormulaC18H16BrNO5
Molecular Weight406.23 g/mol
Exact Mass405.02
IUPAC Name2-[2-(4-bromonaphthalen-1-yl)-2-oxoethoxy]carbonylpyrrolidine-1-carboxylic acid
SMILESO=C(COC(=O)C1CCCN1C(=O)O)c1ccc(Br)c2ccccc12
InChIInChI=1S/C18H16BrNO5/c19-14-8-7-13(11-4-1-2-5-12(11)14)16(21)10-25-17(22)15-6-3-9-20(15)18(23)24/h1-2,4-5,7-8,15H,3,6,9-10H2,(H,23,24)
InChIKeyIIOXHBMZZSIEDW-UHFFFAOYSA-N
XLogP3.47
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.23
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-phenylmethoxycarbonylpiperidine-1-carboxylic acid
CID 68786469
2-O-[2-(4-chlorophenyl)-2-oxoethyl] 1-O-phenyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 1120686
2-O-[2-(4-bromo-3-methylphenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 59166386
2-O-[2-(benzylamino)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 11908618
2-(7-bromo-1H-indole-3-carbonyl)pyrrolidine-1-carboxylic acid
CID 175336143
2-[(4-methoxyphenyl)methoxycarbonyl]pyrrolidine-1-carboxylic acid
CID 175383774
benzyl (2S)-1-[6-oxo-6-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]hexanoyl]pyrrolidine-2-carboxylate
CID 54052130
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
CID 55944738
(4-bromonaphthalen-1-yl)-cyclobutylmethanone
CID 79596781
acetic acid;azane;2-O-[2-(4-bromo-1-methylindol-7-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;tert-butyl (2S)-2-[5-(4-bromo-1-methylindol-7-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 159465342
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (2R)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 2122721
ethyl 1-(2-bromo-3-methylbenzoyl)pyrrolidine-2-carboxylate
CID 103913410

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromonaphthalen-1-yl)-2-oxoethoxy]carbonylpyrrolidine-1-carboxylic acid?
The IUPAC name of 2-[2-(4-bromonaphthalen-1-yl)-2-oxoethoxy]carbonylpyrrolidine-1-carboxylic acid (CID 66788304) is 2-[2-(4-bromonaphthalen-1-yl)-2-oxoethoxy]carbonylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-[2-(4-bromonaphthalen-1-yl)-2-oxoethoxy]carbonylpyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-[2-(4-bromonaphthalen-1-yl)-2-oxoethoxy]carbonylpyrrolidine-1-carboxylic acid is O=C(COC(=O)C1CCCN1C(=O)O)c1ccc(Br)c2ccccc12.
What is the InChIKey of 2-[2-(4-bromonaphthalen-1-yl)-2-oxoethoxy]carbonylpyrrolidine-1-carboxylic acid?
The InChIKey is IIOXHBMZZSIEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrNO5/c19-14-8-7-13(11-4-1-2-5-12(11)14)16(21)10-25-17(22)15-6-3-9-20(15)18(23)24/h1-2,4-5,7-8,15H,3,6,9-10H2,(H,23,24).
What are the key properties of 2-[2-(4-bromonaphthalen-1-yl)-2-oxoethoxy]carbonylpyrrolidine-1-carboxylic acid?
2-[2-(4-bromonaphthalen-1-yl)-2-oxoethoxy]carbonylpyrrolidine-1-carboxylic acid has a molecular weight of 406.23 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromonaphthalen-1-yl)-2-oxoethoxy]carbonylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 66788304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).