2-[(2S)-4-(4-bromo-1-ethylpyrrole-2-carbonyl)morpholin-2-yl]acetic acid

C13H17BrN2O4 — CID 124515313

IUPAC2-[(2S)-4-(4-bromo-1-ethylpyrrole-2-carbonyl)morpholin-2-yl]acetic acid
SMILESCCn1cc(Br)cc1C(=O)N1CCO[C@@H](CC(=O)O)C1
InChIInChI=1S/C13H17BrN2O4/c1-2-15-7-9(14)5-11(15)13(19)16-3-4-20-10(8-16)6-12(17)18/h5,7,10H,2-4,6,8H2,1H3,(H,17,18)/t10-/m0/s1
InChIKeyLJFXVHQKHYFDCA-JTQLQIEISA-N
MW345.19 g/mol
LogP1.59
Rot. Bonds4

About 2-[(2S)-4-(4-bromo-1-ethylpyrrole-2-carbonyl)morpholin-2-yl]acetic acid

2-[(2S)-4-(4-bromo-1-ethylpyrrole-2-carbonyl)morpholin-2-yl]acetic acid (PubChem CID 124515313) has the molecular formula C13H17BrN2O4 and a molecular weight of 345.19 g/mol. Its IUPAC name is 2-[(2S)-4-(4-bromo-1-ethylpyrrole-2-carbonyl)morpholin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S)-4-(4-bromo-1-ethylpyrrole-2-carbonyl)morpholin-2-yl]acetic acid
PubChem CID124515313
Molecular FormulaC13H17BrN2O4
Molecular Weight345.19 g/mol
Exact Mass344.04
IUPAC Name2-[(2S)-4-(4-bromo-1-ethylpyrrole-2-carbonyl)morpholin-2-yl]acetic acid
SMILESCCn1cc(Br)cc1C(=O)N1CCO[C@@H](CC(=O)O)C1
InChIInChI=1S/C13H17BrN2O4/c1-2-15-7-9(14)5-11(15)13(19)16-3-4-20-10(8-16)6-12(17)18/h5,7,10H,2-4,6,8H2,1H3,(H,17,18)/t10-/m0/s1
InChIKeyLJFXVHQKHYFDCA-JTQLQIEISA-N
XLogP1.59
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-bromo-1-ethylpyrrol-2-yl)-(2-methylmorpholin-4-yl)methanone
CID 43640671
2-[(2S)-4-(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)morpholin-2-yl]acetic acid
CID 124515439
2-[4-(5-bromo-2-methylbenzoyl)morpholin-2-yl]acetic acid
CID 66420781
2-[4-(3-bromo-5-chlorobenzoyl)morpholin-2-yl]acetic acid
CID 107938149
2-[4-(4-bromo-1H-pyrrole-2-carbonyl)morpholin-2-yl]acetic acid
CID 66421761
2-[4-(4-chloro-1-propan-2-ylpyrrole-2-carbonyl)morpholin-2-yl]acetic acid
CID 66422545
2-[4-(2,5-dimethylpyrazole-3-carbonyl)morpholin-2-yl]acetic acid
CID 66421729
1-(4-bromo-1-ethylpyrrole-2-carbonyl)piperidine-4-carboxylic acid
CID 43639541
2-[4-(1-ethylpyrazole-4-carbonyl)morpholin-2-yl]acetic acid
CID 119248465
2-[(2S)-4-(4-bromo-3,5-dimethoxybenzoyl)morpholin-2-yl]acetic acid
CID 129465784
(4-bromo-1-ethylpyrrol-2-yl)-(2-ethylthiomorpholin-4-yl)methanone
CID 115661665
3-[1-(4-bromo-1-ethylpyrrole-2-carbonyl)piperidin-4-yl]propanoic acid
CID 62217490

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-(4-bromo-1-ethylpyrrole-2-carbonyl)morpholin-2-yl]acetic acid?
The IUPAC name of 2-[(2S)-4-(4-bromo-1-ethylpyrrole-2-carbonyl)morpholin-2-yl]acetic acid (CID 124515313) is 2-[(2S)-4-(4-bromo-1-ethylpyrrole-2-carbonyl)morpholin-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S)-4-(4-bromo-1-ethylpyrrole-2-carbonyl)morpholin-2-yl]acetic acid?
The canonical SMILES for 2-[(2S)-4-(4-bromo-1-ethylpyrrole-2-carbonyl)morpholin-2-yl]acetic acid is CCn1cc(Br)cc1C(=O)N1CCO[C@@H](CC(=O)O)C1.
What is the InChIKey of 2-[(2S)-4-(4-bromo-1-ethylpyrrole-2-carbonyl)morpholin-2-yl]acetic acid?
The InChIKey is LJFXVHQKHYFDCA-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17BrN2O4/c1-2-15-7-9(14)5-11(15)13(19)16-3-4-20-10(8-16)6-12(17)18/h5,7,10H,2-4,6,8H2,1H3,(H,17,18)/t10-/m0/s1.
What are the key properties of 2-[(2S)-4-(4-bromo-1-ethylpyrrole-2-carbonyl)morpholin-2-yl]acetic acid?
2-[(2S)-4-(4-bromo-1-ethylpyrrole-2-carbonyl)morpholin-2-yl]acetic acid has a molecular weight of 345.19 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-(4-bromo-1-ethylpyrrole-2-carbonyl)morpholin-2-yl]acetic acid is sourced from PubChem (CID 124515313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).