3-[(4-bromo-1-methylpyrrole-2-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid

C14H19BrN2O4 — CID 126783011

IUPAC3-[(4-bromo-1-methylpyrrole-2-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid
SMILESCn1cc(Br)cc1C(=O)N(CCC(=O)O)CC1CCCO1
InChIInChI=1S/C14H19BrN2O4/c1-16-8-10(15)7-12(16)14(20)17(5-4-13(18)19)9-11-3-2-6-21-11/h7-8,11H,2-6,9H2,1H3,(H,18,19)
InChIKeyMAVWUKRQIPCVRL-UHFFFAOYSA-N
MW359.22 g/mol
LogP1.88
Rot. Bonds6

About 3-[(4-bromo-1-methylpyrrole-2-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid

3-[(4-bromo-1-methylpyrrole-2-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid (PubChem CID 126783011) has the molecular formula C14H19BrN2O4 and a molecular weight of 359.22 g/mol. Its IUPAC name is 3-[(4-bromo-1-methylpyrrole-2-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(4-bromo-1-methylpyrrole-2-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid
PubChem CID126783011
Molecular FormulaC14H19BrN2O4
Molecular Weight359.22 g/mol
Exact Mass358.05
IUPAC Name3-[(4-bromo-1-methylpyrrole-2-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid
SMILESCn1cc(Br)cc1C(=O)N(CCC(=O)O)CC1CCCO1
InChIInChI=1S/C14H19BrN2O4/c1-16-8-10(15)7-12(16)14(20)17(5-4-13(18)19)9-11-3-2-6-21-11/h7-8,11H,2-6,9H2,1H3,(H,18,19)
InChIKeyMAVWUKRQIPCVRL-UHFFFAOYSA-N
XLogP1.88
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(1-ethylindole-2-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid
CID 119209754
methyl 3-[(2-methylpyrazole-3-carbonyl)-(oxolan-2-ylmethyl)amino]propanoate
CID 78964016
3-[(2-methylbenzoyl)-(oxolan-2-ylmethyl)amino]propanoic acid
CID 82324599
3-[(2,5-dimethylfuran-3-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid
CID 4104784
3-[(3,5-dimethoxy-4-methylbenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid
CID 125154089
3-[(3,4-dimethoxybenzoyl)-(oxolan-2-ylmethyl)amino]propanoic acid
CID 119209792
3-[(3-methylthiophene-2-carbonyl)-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid
CID 124697893
3-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid
CID 119209719
3-[(3-fluorobenzoyl)-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid
CID 95540081
3-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid
CID 125150579
3-[(6-methylpyridine-3-carbonyl)-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid
CID 124698719
3-[(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid
CID 119209745

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-1-methylpyrrole-2-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid?
The IUPAC name of 3-[(4-bromo-1-methylpyrrole-2-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid (CID 126783011) is 3-[(4-bromo-1-methylpyrrole-2-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid.
What is the SMILES notation for 3-[(4-bromo-1-methylpyrrole-2-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid?
The canonical SMILES for 3-[(4-bromo-1-methylpyrrole-2-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid is Cn1cc(Br)cc1C(=O)N(CCC(=O)O)CC1CCCO1.
What is the InChIKey of 3-[(4-bromo-1-methylpyrrole-2-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid?
The InChIKey is MAVWUKRQIPCVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O4/c1-16-8-10(15)7-12(16)14(20)17(5-4-13(18)19)9-11-3-2-6-21-11/h7-8,11H,2-6,9H2,1H3,(H,18,19).
What are the key properties of 3-[(4-bromo-1-methylpyrrole-2-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid?
3-[(4-bromo-1-methylpyrrole-2-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid has a molecular weight of 359.22 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-1-methylpyrrole-2-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid is sourced from PubChem (CID 126783011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).