2-[(4-bromo-1-cyclopropylpyrrole-2-carbonyl)amino]-4-hydroxybutanoic acid

C12H15BrN2O4 — CID 61243692

IUPAC2-[(4-bromo-1-cyclopropylpyrrole-2-carbonyl)amino]-4-hydroxybutanoic acid
SMILESO=C(NC(CCO)C(=O)O)c1cc(Br)cn1C1CC1
InChIInChI=1S/C12H15BrN2O4/c13-7-5-10(15(6-7)8-1-2-8)11(17)14-9(3-4-16)12(18)19/h5-6,8-9,16H,1-4H2,(H,14,17)(H,18,19)
InChIKeyRNSVKCCEUZYFPN-UHFFFAOYSA-N
MW331.17 g/mol
LogP1.15
Rot. Bonds6

About 2-[(4-bromo-1-cyclopropylpyrrole-2-carbonyl)amino]-4-hydroxybutanoic acid

2-[(4-bromo-1-cyclopropylpyrrole-2-carbonyl)amino]-4-hydroxybutanoic acid (PubChem CID 61243692) has the molecular formula C12H15BrN2O4 and a molecular weight of 331.17 g/mol. Its IUPAC name is 2-[(4-bromo-1-cyclopropylpyrrole-2-carbonyl)amino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[(4-bromo-1-cyclopropylpyrrole-2-carbonyl)amino]-4-hydroxybutanoic acid
PubChem CID61243692
Molecular FormulaC12H15BrN2O4
Molecular Weight331.17 g/mol
Exact Mass330.02
IUPAC Name2-[(4-bromo-1-cyclopropylpyrrole-2-carbonyl)amino]-4-hydroxybutanoic acid
SMILESO=C(NC(CCO)C(=O)O)c1cc(Br)cn1C1CC1
InChIInChI=1S/C12H15BrN2O4/c13-7-5-10(15(6-7)8-1-2-8)11(17)14-9(3-4-16)12(18)19/h5-6,8-9,16H,1-4H2,(H,14,17)(H,18,19)
InChIKeyRNSVKCCEUZYFPN-UHFFFAOYSA-N
XLogP1.15
TPSA91.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-1-cyclopropylpyrrole-2-carbonyl)amino]-4-hydroxybutanoic acid?
The IUPAC name of 2-[(4-bromo-1-cyclopropylpyrrole-2-carbonyl)amino]-4-hydroxybutanoic acid (CID 61243692) is 2-[(4-bromo-1-cyclopropylpyrrole-2-carbonyl)amino]-4-hydroxybutanoic acid.
What is the SMILES notation for 2-[(4-bromo-1-cyclopropylpyrrole-2-carbonyl)amino]-4-hydroxybutanoic acid?
The canonical SMILES for 2-[(4-bromo-1-cyclopropylpyrrole-2-carbonyl)amino]-4-hydroxybutanoic acid is O=C(NC(CCO)C(=O)O)c1cc(Br)cn1C1CC1.
What is the InChIKey of 2-[(4-bromo-1-cyclopropylpyrrole-2-carbonyl)amino]-4-hydroxybutanoic acid?
The InChIKey is RNSVKCCEUZYFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O4/c13-7-5-10(15(6-7)8-1-2-8)11(17)14-9(3-4-16)12(18)19/h5-6,8-9,16H,1-4H2,(H,14,17)(H,18,19).
What are the key properties of 2-[(4-bromo-1-cyclopropylpyrrole-2-carbonyl)amino]-4-hydroxybutanoic acid?
2-[(4-bromo-1-cyclopropylpyrrole-2-carbonyl)amino]-4-hydroxybutanoic acid has a molecular weight of 331.17 g/mol, XLogP of 1.15, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-1-cyclopropylpyrrole-2-carbonyl)amino]-4-hydroxybutanoic acid is sourced from PubChem (CID 61243692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).