[2-(butylamino)-2-oxoethyl] 4-amino-1-propan-2-ylpyrrole-2-carboxylate

C14H23N3O3 — CID 61485933

IUPAC[2-(butylamino)-2-oxoethyl] 4-amino-1-propan-2-ylpyrrole-2-carboxylate
SMILESCCCCNC(=O)COC(=O)c1cc(N)cn1C(C)C
InChIInChI=1S/C14H23N3O3/c1-4-5-6-16-13(18)9-20-14(19)12-7-11(15)8-17(12)10(2)3/h7-8,10H,4-6,9,15H2,1-3H3,(H,16,18)
InChIKeyOYUURYJFKNVFCE-UHFFFAOYSA-N
MW281.36 g/mol
LogP1.72
Rot. Bonds7

About [2-(butylamino)-2-oxoethyl] 4-amino-1-propan-2-ylpyrrole-2-carboxylate

[2-(butylamino)-2-oxoethyl] 4-amino-1-propan-2-ylpyrrole-2-carboxylate (PubChem CID 61485933) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is [2-(butylamino)-2-oxoethyl] 4-amino-1-propan-2-ylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-(butylamino)-2-oxoethyl] 4-amino-1-propan-2-ylpyrrole-2-carboxylate
PubChem CID61485933
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Name[2-(butylamino)-2-oxoethyl] 4-amino-1-propan-2-ylpyrrole-2-carboxylate
SMILESCCCCNC(=O)COC(=O)c1cc(N)cn1C(C)C
InChIInChI=1S/C14H23N3O3/c1-4-5-6-16-13(18)9-20-14(19)12-7-11(15)8-17(12)10(2)3/h7-8,10H,4-6,9,15H2,1-3H3,(H,16,18)
InChIKeyOYUURYJFKNVFCE-UHFFFAOYSA-N
XLogP1.72
TPSA86.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-(butylamino)-2-oxoethyl] 4-amino-1-propylpyrrole-2-carboxylate
CID 61485932
ethyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate
CID 45089372
[2-oxo-2-(propylamino)ethyl] 4-amino-1-ethylpyrrole-2-carboxylate
CID 61315096
2-(2-hydroxyethoxy)ethyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate
CID 61316444
4-methylpentyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate
CID 61310055
[2-(butylamino)-2-oxoethyl] 1,5-dimethylpyrrole-2-carboxylate
CID 55449158
[3-(cyclopropylamino)-3-oxopropyl] 4-amino-1-propan-2-ylpyrrole-2-carboxylate
CID 62627964
4-amino-N,1-di(propan-2-yl)-N-propylpyrrole-2-carboxamide
CID 43643434
3-pyrrolidin-1-ylpropyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate
CID 61494361
2-cyclobutylethyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate
CID 114157735
4-amino-N-(2-hydroxypentyl)-1-propan-2-ylpyrrole-2-carboxamide
CID 113495460
4-amino-N-[2-[methyl(propan-2-yl)amino]ethyl]-1-propan-2-ylpyrrole-2-carboxamide
CID 62636228

Frequently Asked Questions

What is the IUPAC name of [2-(butylamino)-2-oxoethyl] 4-amino-1-propan-2-ylpyrrole-2-carboxylate?
The IUPAC name of [2-(butylamino)-2-oxoethyl] 4-amino-1-propan-2-ylpyrrole-2-carboxylate (CID 61485933) is [2-(butylamino)-2-oxoethyl] 4-amino-1-propan-2-ylpyrrole-2-carboxylate.
What is the SMILES notation for [2-(butylamino)-2-oxoethyl] 4-amino-1-propan-2-ylpyrrole-2-carboxylate?
The canonical SMILES for [2-(butylamino)-2-oxoethyl] 4-amino-1-propan-2-ylpyrrole-2-carboxylate is CCCCNC(=O)COC(=O)c1cc(N)cn1C(C)C.
What is the InChIKey of [2-(butylamino)-2-oxoethyl] 4-amino-1-propan-2-ylpyrrole-2-carboxylate?
The InChIKey is OYUURYJFKNVFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-4-5-6-16-13(18)9-20-14(19)12-7-11(15)8-17(12)10(2)3/h7-8,10H,4-6,9,15H2,1-3H3,(H,16,18).
What are the key properties of [2-(butylamino)-2-oxoethyl] 4-amino-1-propan-2-ylpyrrole-2-carboxylate?
[2-(butylamino)-2-oxoethyl] 4-amino-1-propan-2-ylpyrrole-2-carboxylate has a molecular weight of 281.36 g/mol, XLogP of 1.72, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(butylamino)-2-oxoethyl] 4-amino-1-propan-2-ylpyrrole-2-carboxylate is sourced from PubChem (CID 61485933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).