2-[[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]methyl]-3-methylbutanoic acid

C13H19ClN2O3 — CID 65220669

IUPAC2-[[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]methyl]-3-methylbutanoic acid
SMILESCCn1cc(Cl)cc1C(=O)NCC(C(=O)O)C(C)C
InChIInChI=1S/C13H19ClN2O3/c1-4-16-7-9(14)5-11(16)12(17)15-6-10(8(2)3)13(18)19/h5,7-8,10H,4,6H2,1-3H3,(H,15,17)(H,18,19)
InChIKeyNDERLSPWXWXPMG-UHFFFAOYSA-N
MW286.76 g/mol
LogP2.25
Rot. Bonds6

About 2-[[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]methyl]-3-methylbutanoic acid

2-[[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]methyl]-3-methylbutanoic acid (PubChem CID 65220669) has the molecular formula C13H19ClN2O3 and a molecular weight of 286.76 g/mol. Its IUPAC name is 2-[[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]methyl]-3-methylbutanoic acid
PubChem CID65220669
Molecular FormulaC13H19ClN2O3
Molecular Weight286.76 g/mol
Exact Mass286.11
IUPAC Name2-[[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]methyl]-3-methylbutanoic acid
SMILESCCn1cc(Cl)cc1C(=O)NCC(C(=O)O)C(C)C
InChIInChI=1S/C13H19ClN2O3/c1-4-16-7-9(14)5-11(16)12(17)15-6-10(8(2)3)13(18)19/h5,7-8,10H,4,6H2,1-3H3,(H,15,17)(H,18,19)
InChIKeyNDERLSPWXWXPMG-UHFFFAOYSA-N
XLogP2.25
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(4-chloro-1-propylpyrrole-2-carbonyl)amino]methyl]-3-methylbutanoic acid
CID 65220024
4-chloro-1-ethyl-N-[2-methyl-3-(methylamino)propyl]pyrrole-2-carboxamide
CID 113282529
3-[[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]methyl]pentanoic acid
CID 81066132
4-chloro-N-(2-hydroxypropyl)-1-propylpyrrole-2-carboxamide
CID 43639804
3-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]butanoic acid
CID 43639447
2-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]-4-methylpentanoic acid
CID 43639403
(2R)-2-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]-4-methylpentanoic acid
CID 78975609
4-chloro-N-(2,2-difluoro-3-hydroxypropyl)-1-ethylpyrrole-2-carboxamide
CID 114153098
2-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid
CID 61262853
N-(3-aminopropyl)-4-chloro-1-ethylpyrrole-2-carboxamide
CID 62267384
4-chloro-1-ethyl-N-(1-hydroxy-4-methylpentan-3-yl)pyrrole-2-carboxamide
CID 114177451
3-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid
CID 55105211

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]methyl]-3-methylbutanoic acid?
The IUPAC name of 2-[[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]methyl]-3-methylbutanoic acid (CID 65220669) is 2-[[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]methyl]-3-methylbutanoic acid is CCn1cc(Cl)cc1C(=O)NCC(C(=O)O)C(C)C.
What is the InChIKey of 2-[[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]methyl]-3-methylbutanoic acid?
The InChIKey is NDERLSPWXWXPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O3/c1-4-16-7-9(14)5-11(16)12(17)15-6-10(8(2)3)13(18)19/h5,7-8,10H,4,6H2,1-3H3,(H,15,17)(H,18,19).
What are the key properties of 2-[[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]methyl]-3-methylbutanoic acid?
2-[[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]methyl]-3-methylbutanoic acid has a molecular weight of 286.76 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]methyl]-3-methylbutanoic acid is sourced from PubChem (CID 65220669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).