2-[(4-chloro-1H-pyrrole-2-carbonyl)-cyclobutylamino]acetic acid

C11H13ClN2O3 — CID 166241511

IUPAC2-[(4-chloro-1H-pyrrole-2-carbonyl)-cyclobutylamino]acetic acid
SMILESO=C(O)CN(C(=O)c1cc(Cl)c[nH]1)C1CCC1
InChIInChI=1S/C11H13ClN2O3/c12-7-4-9(13-5-7)11(17)14(6-10(15)16)8-2-1-3-8/h4-5,8,13H,1-3,6H2,(H,15,16)
InChIKeyJUHAGDQVVPUTQD-UHFFFAOYSA-N
MW256.69 g/mol
LogP1.75
Rot. Bonds4

About 2-[(4-chloro-1H-pyrrole-2-carbonyl)-cyclobutylamino]acetic acid

2-[(4-chloro-1H-pyrrole-2-carbonyl)-cyclobutylamino]acetic acid (PubChem CID 166241511) has the molecular formula C11H13ClN2O3 and a molecular weight of 256.69 g/mol. Its IUPAC name is 2-[(4-chloro-1H-pyrrole-2-carbonyl)-cyclobutylamino]acetic acid.

Molecular Properties

Compound Name2-[(4-chloro-1H-pyrrole-2-carbonyl)-cyclobutylamino]acetic acid
PubChem CID166241511
Molecular FormulaC11H13ClN2O3
Molecular Weight256.69 g/mol
Exact Mass256.06
IUPAC Name2-[(4-chloro-1H-pyrrole-2-carbonyl)-cyclobutylamino]acetic acid
SMILESO=C(O)CN(C(=O)c1cc(Cl)c[nH]1)C1CCC1
InChIInChI=1S/C11H13ClN2O3/c12-7-4-9(13-5-7)11(17)14(6-10(15)16)8-2-1-3-8/h4-5,8,13H,1-3,6H2,(H,15,16)
InChIKeyJUHAGDQVVPUTQD-UHFFFAOYSA-N
XLogP1.75
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-chloro-N-cyclopropyl-N-(2-hydroxyethyl)-1H-pyrrole-2-carboxamide
CID 43576939
2-[(4-bromo-1H-pyrrole-2-carbonyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 60843658
2-[(4-chloro-1-methylpyrrole-2-carbonyl)-cyclopentylamino]acetic acid
CID 54926471
2-[cyclopentyl(1H-indole-5-carbonyl)amino]acetic acid
CID 63748053
2-[(3-chloro-4-hydroxybenzoyl)-cyclopentylamino]acetic acid
CID 60826765
4-chloro-1H-pyrrole-2-carboxylic acid
CID 7130842
2-[(2-chloro-4-fluorobenzoyl)-cyclopentylamino]acetic acid
CID 60826007
4-chloro-N-methyl-N-(piperidin-4-ylmethyl)-1H-pyrrole-2-carboxamide
CID 79721407
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate
CID 18122871
N-(2-amino-1-cyclopropylethyl)-4-chloro-N-methyl-1H-pyrrole-2-carboxamide
CID 116651837
4-bromo-N-cyclopentyl-N-(2-hydroxyethyl)-1H-pyrrole-2-carboxamide
CID 60955759
2-[cyclopentyl-(5-cyclopropyl-1,2-oxazole-3-carbonyl)amino]acetic acid
CID 60826942

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-1H-pyrrole-2-carbonyl)-cyclobutylamino]acetic acid?
The IUPAC name of 2-[(4-chloro-1H-pyrrole-2-carbonyl)-cyclobutylamino]acetic acid (CID 166241511) is 2-[(4-chloro-1H-pyrrole-2-carbonyl)-cyclobutylamino]acetic acid.
What is the SMILES notation for 2-[(4-chloro-1H-pyrrole-2-carbonyl)-cyclobutylamino]acetic acid?
The canonical SMILES for 2-[(4-chloro-1H-pyrrole-2-carbonyl)-cyclobutylamino]acetic acid is O=C(O)CN(C(=O)c1cc(Cl)c[nH]1)C1CCC1.
What is the InChIKey of 2-[(4-chloro-1H-pyrrole-2-carbonyl)-cyclobutylamino]acetic acid?
The InChIKey is JUHAGDQVVPUTQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O3/c12-7-4-9(13-5-7)11(17)14(6-10(15)16)8-2-1-3-8/h4-5,8,13H,1-3,6H2,(H,15,16).
What are the key properties of 2-[(4-chloro-1H-pyrrole-2-carbonyl)-cyclobutylamino]acetic acid?
2-[(4-chloro-1H-pyrrole-2-carbonyl)-cyclobutylamino]acetic acid has a molecular weight of 256.69 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-1H-pyrrole-2-carbonyl)-cyclobutylamino]acetic acid is sourced from PubChem (CID 166241511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).