(2S,4R)-4-(1-bromonaphthalen-2-yl)oxypyrrolidine-1,2-dicarboxylic acid

C16H14BrNO5 — CID 118383737

IUPAC(2S,4R)-4-(1-bromonaphthalen-2-yl)oxypyrrolidine-1,2-dicarboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](Oc2ccc3ccccc3c2Br)CN1C(=O)O
InChIInChI=1S/C16H14BrNO5/c17-14-11-4-2-1-3-9(11)5-6-13(14)23-10-7-12(15(19)20)18(8-10)16(21)22/h1-6,10,12H,7-8H2,(H,19,20)(H,21,22)/t10-,12+/m1/s1
InChIKeyUTSQXHDCAIIQQG-PWSUYJOCSA-N
MW380.19 g/mol
LogP3.19
Rot. Bonds3

About (2S,4R)-4-(1-bromonaphthalen-2-yl)oxypyrrolidine-1,2-dicarboxylic acid

(2S,4R)-4-(1-bromonaphthalen-2-yl)oxypyrrolidine-1,2-dicarboxylic acid (PubChem CID 118383737) has the molecular formula C16H14BrNO5 and a molecular weight of 380.19 g/mol. Its IUPAC name is (2S,4R)-4-(1-bromonaphthalen-2-yl)oxypyrrolidine-1,2-dicarboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-(1-bromonaphthalen-2-yl)oxypyrrolidine-1,2-dicarboxylic acid
PubChem CID118383737
Molecular FormulaC16H14BrNO5
Molecular Weight380.19 g/mol
Exact Mass379.01
IUPAC Name(2S,4R)-4-(1-bromonaphthalen-2-yl)oxypyrrolidine-1,2-dicarboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](Oc2ccc3ccccc3c2Br)CN1C(=O)O
InChIInChI=1S/C16H14BrNO5/c17-14-11-4-2-1-3-9(11)5-6-13(14)23-10-7-12(15(19)20)18(8-10)16(21)22/h1-6,10,12H,7-8H2,(H,19,20)(H,21,22)/t10-,12+/m1/s1
InChIKeyUTSQXHDCAIIQQG-PWSUYJOCSA-N
XLogP3.19
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.19
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-naphthalen-2-yloxypyrrolidine-2-carboxylic acid
CID 12849581
(2S,4S)-1-[[3-bromo-4-[(2,3-diphenylphenyl)methoxy]phenyl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 162661503
Methyl 1-(3-(3-bromo-4-methoxyphenyl)propanoyl)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate
CID 90620181
(2S,4S)-1-(Tert-butoxycarbonyl)-4-(2-naphthyloxy)-2-pyrrolidinecarboxylic acid
CID 2756011
1-[(2-Methylpropan-2-yl)oxycarbonyl]-4-naphthalen-2-yloxypyrrolidine-2-carboxylic acid
CID 4712520
(2S,4S)-1-(2-methyl-3-sulfanylpropanoyl)-4-naphthalen-2-yloxypyrrolidine-2-carboxylic acid
CID 12849488
Methyl 3-(6-bromo-2-naphthyloxy)-2-pyrrolidone-5-carboxylate
CID 22107128
N-Cbz-trans-4-(2-naphthyloxy)-D-proline methyl ester
CID 22854931
(2S,4S)-1-(Tert-butoxycarbonyl)-4-(1-naphthyloxy)-2-pyrrolidinecarboxylic acid
CID 26192684
(2S,4S)-4-naphthalen-2-yloxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 54013217
methyl (2S,4S)-1-methyl-4-naphthalen-2-yloxypyrrolidine-2-carboxylate
CID 58778819
(2S,4S)-1-methyl-4-naphthalen-2-yloxypyrrolidine-2-carboxylic acid
CID 58779077

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(1-bromonaphthalen-2-yl)oxypyrrolidine-1,2-dicarboxylic acid?
The IUPAC name of (2S,4R)-4-(1-bromonaphthalen-2-yl)oxypyrrolidine-1,2-dicarboxylic acid (CID 118383737) is (2S,4R)-4-(1-bromonaphthalen-2-yl)oxypyrrolidine-1,2-dicarboxylic acid.
What is the SMILES notation for (2S,4R)-4-(1-bromonaphthalen-2-yl)oxypyrrolidine-1,2-dicarboxylic acid?
The canonical SMILES for (2S,4R)-4-(1-bromonaphthalen-2-yl)oxypyrrolidine-1,2-dicarboxylic acid is O=C(O)[C@@H]1C[C@@H](Oc2ccc3ccccc3c2Br)CN1C(=O)O.
What is the InChIKey of (2S,4R)-4-(1-bromonaphthalen-2-yl)oxypyrrolidine-1,2-dicarboxylic acid?
The InChIKey is UTSQXHDCAIIQQG-PWSUYJOCSA-N. The full InChI is InChI=1S/C16H14BrNO5/c17-14-11-4-2-1-3-9(11)5-6-13(14)23-10-7-12(15(19)20)18(8-10)16(21)22/h1-6,10,12H,7-8H2,(H,19,20)(H,21,22)/t10-,12+/m1/s1.
What are the key properties of (2S,4R)-4-(1-bromonaphthalen-2-yl)oxypyrrolidine-1,2-dicarboxylic acid?
(2S,4R)-4-(1-bromonaphthalen-2-yl)oxypyrrolidine-1,2-dicarboxylic acid has a molecular weight of 380.19 g/mol, XLogP of 3.19, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(1-bromonaphthalen-2-yl)oxypyrrolidine-1,2-dicarboxylic acid is sourced from PubChem (CID 118383737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).