(3R)-1-[4-(3-bromophenyl)oxane-4-carbonyl]pyrrolidine-3-carboxylic acid

C17H20BrNO4 — CID 125149574

IUPAC(3R)-1-[4-(3-bromophenyl)oxane-4-carbonyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCN(C(=O)C2(c3cccc(Br)c3)CCOCC2)C1
InChIInChI=1S/C17H20BrNO4/c18-14-3-1-2-13(10-14)17(5-8-23-9-6-17)16(22)19-7-4-12(11-19)15(20)21/h1-3,10,12H,4-9,11H2,(H,20,21)/t12-/m1/s1
InChIKeyYLSXWQPZHLOVJJ-GFCCVEGCSA-N
MW382.25 g/mol
LogP2.43
Rot. Bonds3

About (3R)-1-[4-(3-bromophenyl)oxane-4-carbonyl]pyrrolidine-3-carboxylic acid

(3R)-1-[4-(3-bromophenyl)oxane-4-carbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 125149574) has the molecular formula C17H20BrNO4 and a molecular weight of 382.25 g/mol. Its IUPAC name is (3R)-1-[4-(3-bromophenyl)oxane-4-carbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[4-(3-bromophenyl)oxane-4-carbonyl]pyrrolidine-3-carboxylic acid
PubChem CID125149574
Molecular FormulaC17H20BrNO4
Molecular Weight382.25 g/mol
Exact Mass381.06
IUPAC Name(3R)-1-[4-(3-bromophenyl)oxane-4-carbonyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCN(C(=O)C2(c3cccc(Br)c3)CCOCC2)C1
InChIInChI=1S/C17H20BrNO4/c18-14-3-1-2-13(10-14)17(5-8-23-9-6-17)16(22)19-7-4-12(11-19)15(20)21/h1-3,10,12H,4-9,11H2,(H,20,21)/t12-/m1/s1
InChIKeyYLSXWQPZHLOVJJ-GFCCVEGCSA-N
XLogP2.43
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.25
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-[1-(3-bromophenyl)cyclopropanecarbonyl]pyrrolidine-3-carboxylic acid
CID 124703158
(3S)-1-[4-(3-chlorophenyl)oxane-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 124703170
[(3S)-3-aminopiperidin-1-yl]-[4-(3-bromophenyl)oxan-4-yl]methanone
CID 124593829
1-(4-phenyloxane-4-carbonyl)piperidine-3-carboxylic acid
CID 119128018
(2R)-6-[4-(3-bromophenyl)oxane-4-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 95345869
1-[4-(4-bromophenyl)oxane-4-carbonyl]piperidine-3-carboxylic acid
CID 119128019
[1-(3-bromophenyl)cyclopropyl]-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 56684688
[1-(3-bromophenyl)cyclopropyl]-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone
CID 52877464
[1-(3-bromophenyl)cyclopropyl]-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 110022790
(2R)-4-[4-(3-fluorophenyl)oxane-4-carbonyl]morpholine-2-carboxylic acid
CID 125150565
1-[1-(3-chlorophenyl)cyclopropanecarbonyl]piperidine-3-carboxylic acid
CID 119167682
1-[1-(3-bromophenyl)cyclopropanecarbonyl]-N-propylpiperidine-4-carboxamide
CID 134003440

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[4-(3-bromophenyl)oxane-4-carbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[4-(3-bromophenyl)oxane-4-carbonyl]pyrrolidine-3-carboxylic acid (CID 125149574) is (3R)-1-[4-(3-bromophenyl)oxane-4-carbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[4-(3-bromophenyl)oxane-4-carbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[4-(3-bromophenyl)oxane-4-carbonyl]pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CCN(C(=O)C2(c3cccc(Br)c3)CCOCC2)C1.
What is the InChIKey of (3R)-1-[4-(3-bromophenyl)oxane-4-carbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is YLSXWQPZHLOVJJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H20BrNO4/c18-14-3-1-2-13(10-14)17(5-8-23-9-6-17)16(22)19-7-4-12(11-19)15(20)21/h1-3,10,12H,4-9,11H2,(H,20,21)/t12-/m1/s1.
What are the key properties of (3R)-1-[4-(3-bromophenyl)oxane-4-carbonyl]pyrrolidine-3-carboxylic acid?
(3R)-1-[4-(3-bromophenyl)oxane-4-carbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 382.25 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[4-(3-bromophenyl)oxane-4-carbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 125149574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).