4-[[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]methyl]oxane-4-carboxylic acid

C14H19BrN2O4 — CID 115438522

IUPAC4-[[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]methyl]oxane-4-carboxylic acid
SMILESCCn1cc(Br)cc1C(=O)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C14H19BrN2O4/c1-2-17-8-10(15)7-11(17)12(18)16-9-14(13(19)20)3-5-21-6-4-14/h7-8H,2-6,9H2,1H3,(H,16,18)(H,19,20)
InChIKeyIVDWQPWOOOGREF-UHFFFAOYSA-N
MW359.22 g/mol
LogP1.88
Rot. Bonds5

About 4-[[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]methyl]oxane-4-carboxylic acid

4-[[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]methyl]oxane-4-carboxylic acid (PubChem CID 115438522) has the molecular formula C14H19BrN2O4 and a molecular weight of 359.22 g/mol. Its IUPAC name is 4-[[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]methyl]oxane-4-carboxylic acid
PubChem CID115438522
Molecular FormulaC14H19BrN2O4
Molecular Weight359.22 g/mol
Exact Mass358.05
IUPAC Name4-[[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]methyl]oxane-4-carboxylic acid
SMILESCCn1cc(Br)cc1C(=O)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C14H19BrN2O4/c1-2-17-8-10(15)7-11(17)12(18)16-9-14(13(19)20)3-5-21-6-4-14/h7-8H,2-6,9H2,1H3,(H,16,18)(H,19,20)
InChIKeyIVDWQPWOOOGREF-UHFFFAOYSA-N
XLogP1.88
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-1-propylpyrrole-2-carboxamide
CID 81130387
4-bromo-1-ethyl-N-[(1-methylcyclobutyl)methyl]pyrrole-2-carboxamide
CID 103737464
4-bromo-1-ethyl-N-[[1-(2-methoxyethyl)cyclopropyl]methyl]pyrrole-2-carboxamide
CID 103799996
4-[[(3-bromo-5-chlorobenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 107938272
4-bromo-1-ethyl-N-[(4-ethyl-1-hydroxycyclohexyl)methyl]pyrrole-2-carboxamide
CID 65123856
4-[[(5-bromo-2-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438275
4-[[(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 120542427
4-amino-1-ethyl-N-[(4-hydroxyoxan-4-yl)methyl]pyrrole-2-carboxamide
CID 81134641
4-[[(1,5-dimethylpyrrole-2-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 115438424
4-bromo-1-ethyl-N-methylpyrrole-2-carboxamide
CID 43640635
4-bromo-N-[[1-(hydroxymethyl)cyclopentyl]methyl]-1-propylpyrrole-2-carboxamide
CID 115360482
4-[[(3,4,5-triethoxybenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 120541564

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]methyl]oxane-4-carboxylic acid (CID 115438522) is 4-[[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]methyl]oxane-4-carboxylic acid is CCn1cc(Br)cc1C(=O)NCC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]methyl]oxane-4-carboxylic acid?
The InChIKey is IVDWQPWOOOGREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O4/c1-2-17-8-10(15)7-11(17)12(18)16-9-14(13(19)20)3-5-21-6-4-14/h7-8H,2-6,9H2,1H3,(H,16,18)(H,19,20).
What are the key properties of 4-[[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]methyl]oxane-4-carboxylic acid?
4-[[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]methyl]oxane-4-carboxylic acid has a molecular weight of 359.22 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 115438522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).