(2R,4R)-4-(4-bromo-1H-pyrrole-2-carbonyl)oxypiperidine-2-carboxylic acid

C11H13BrN2O4 — CID 16742594

IUPAC(2R,4R)-4-(4-bromo-1H-pyrrole-2-carbonyl)oxypiperidine-2-carboxylic acid
SMILESO=C(O[C@@H]1CCN[C@@H](C(=O)O)C1)c1cc(Br)c[nH]1
InChIInChI=1S/C11H13BrN2O4/c12-6-3-9(14-5-6)11(17)18-7-1-2-13-8(4-7)10(15)16/h3,5,7-8,13-14H,1-2,4H2,(H,15,16)/t7-,8-/m1/s1
InChIKeyNDJQQEYLUZNTCW-HTQZYQBOSA-N
MW317.14 g/mol
LogP1.14
Rot. Bonds3

About (2R,4R)-4-(4-bromo-1H-pyrrole-2-carbonyl)oxypiperidine-2-carboxylic acid

(2R,4R)-4-(4-bromo-1H-pyrrole-2-carbonyl)oxypiperidine-2-carboxylic acid (PubChem CID 16742594) has the molecular formula C11H13BrN2O4 and a molecular weight of 317.14 g/mol. Its IUPAC name is (2R,4R)-4-(4-bromo-1H-pyrrole-2-carbonyl)oxypiperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-4-(4-bromo-1H-pyrrole-2-carbonyl)oxypiperidine-2-carboxylic acid
PubChem CID16742594
Molecular FormulaC11H13BrN2O4
Molecular Weight317.14 g/mol
Exact Mass316.01
IUPAC Name(2R,4R)-4-(4-bromo-1H-pyrrole-2-carbonyl)oxypiperidine-2-carboxylic acid
SMILESO=C(O[C@@H]1CCN[C@@H](C(=O)O)C1)c1cc(Br)c[nH]1
InChIInChI=1S/C11H13BrN2O4/c12-6-3-9(14-5-6)11(17)18-7-1-2-13-8(4-7)10(15)16/h3,5,7-8,13-14H,1-2,4H2,(H,15,16)/t7-,8-/m1/s1
InChIKeyNDJQQEYLUZNTCW-HTQZYQBOSA-N
XLogP1.14
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.14
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-(4-bromo-1H-pyrrole-2-carbonyl)oxypiperidine-2-carboxylic acid?
The IUPAC name of (2R,4R)-4-(4-bromo-1H-pyrrole-2-carbonyl)oxypiperidine-2-carboxylic acid (CID 16742594) is (2R,4R)-4-(4-bromo-1H-pyrrole-2-carbonyl)oxypiperidine-2-carboxylic acid.
What is the SMILES notation for (2R,4R)-4-(4-bromo-1H-pyrrole-2-carbonyl)oxypiperidine-2-carboxylic acid?
The canonical SMILES for (2R,4R)-4-(4-bromo-1H-pyrrole-2-carbonyl)oxypiperidine-2-carboxylic acid is O=C(O[C@@H]1CCN[C@@H](C(=O)O)C1)c1cc(Br)c[nH]1.
What is the InChIKey of (2R,4R)-4-(4-bromo-1H-pyrrole-2-carbonyl)oxypiperidine-2-carboxylic acid?
The InChIKey is NDJQQEYLUZNTCW-HTQZYQBOSA-N. The full InChI is InChI=1S/C11H13BrN2O4/c12-6-3-9(14-5-6)11(17)18-7-1-2-13-8(4-7)10(15)16/h3,5,7-8,13-14H,1-2,4H2,(H,15,16)/t7-,8-/m1/s1.
What are the key properties of (2R,4R)-4-(4-bromo-1H-pyrrole-2-carbonyl)oxypiperidine-2-carboxylic acid?
(2R,4R)-4-(4-bromo-1H-pyrrole-2-carbonyl)oxypiperidine-2-carboxylic acid has a molecular weight of 317.14 g/mol, XLogP of 1.14, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-(4-bromo-1H-pyrrole-2-carbonyl)oxypiperidine-2-carboxylic acid is sourced from PubChem (CID 16742594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).