[1-(butan-2-ylamino)-1-oxopropan-2-yl] 4-amino-1-propylpyrrole-2-carboxylate

C15H25N3O3 — CID 61314727

IUPAC[1-(butan-2-ylamino)-1-oxopropan-2-yl] 4-amino-1-propylpyrrole-2-carboxylate
SMILESCCCn1cc(N)cc1C(=O)OC(C)C(=O)NC(C)CC
InChIInChI=1S/C15H25N3O3/c1-5-7-18-9-12(16)8-13(18)15(20)21-11(4)14(19)17-10(3)6-2/h8-11H,5-7,16H2,1-4H3,(H,17,19)
InChIKeyPMHBNPLTFREMAZ-UHFFFAOYSA-N
MW295.38 g/mol
LogP1.94
Rot. Bonds7

About [1-(butan-2-ylamino)-1-oxopropan-2-yl] 4-amino-1-propylpyrrole-2-carboxylate

[1-(butan-2-ylamino)-1-oxopropan-2-yl] 4-amino-1-propylpyrrole-2-carboxylate (PubChem CID 61314727) has the molecular formula C15H25N3O3 and a molecular weight of 295.38 g/mol. Its IUPAC name is [1-(butan-2-ylamino)-1-oxopropan-2-yl] 4-amino-1-propylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[1-(butan-2-ylamino)-1-oxopropan-2-yl] 4-amino-1-propylpyrrole-2-carboxylate
PubChem CID61314727
Molecular FormulaC15H25N3O3
Molecular Weight295.38 g/mol
Exact Mass295.19
IUPAC Name[1-(butan-2-ylamino)-1-oxopropan-2-yl] 4-amino-1-propylpyrrole-2-carboxylate
SMILESCCCn1cc(N)cc1C(=O)OC(C)C(=O)NC(C)CC
InChIInChI=1S/C15H25N3O3/c1-5-7-18-9-12(16)8-13(18)15(20)21-11(4)14(19)17-10(3)6-2/h8-11H,5-7,16H2,1-4H3,(H,17,19)
InChIKeyPMHBNPLTFREMAZ-UHFFFAOYSA-N
XLogP1.94
TPSA86.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(2-methoxyethylamino)-1-oxopropan-2-yl] 4-amino-1-propylpyrrole-2-carboxylate
CID 61314358
1-ethoxypropan-2-yl 4-amino-1-propylpyrrole-2-carboxylate
CID 103489505
[1-oxo-1-(propylamino)propan-2-yl] 4-amino-1-methylpyrrole-2-carboxylate
CID 61323051
[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 4-amino-1-propylpyrrole-2-carboxylate
CID 61488139
(3-amino-2-methyl-3-oxopropyl) 4-amino-1-propylpyrrole-2-carboxylate
CID 61315296
butyl 4-amino-1-propylpyrrole-2-carboxylate
CID 61310196
2-(4-amino-1-propylpyrrole-2-carbonyl)oxyacetic acid
CID 61316436
[1-(butan-2-ylamino)-1-oxopropan-2-yl] 5-aminopyridine-2-carboxylate
CID 81317384
(1-oxo-1-piperidin-1-ylpropan-2-yl) 4-amino-1-ethylpyrrole-2-carboxylate
CID 61314905
[1-(butan-2-ylamino)-1-oxopropan-2-yl] 3-amino-4-methoxybenzoate
CID 61322426
4-amino-N-(1-methoxy-3-methylbutan-2-yl)-1-propylpyrrole-2-carboxamide
CID 65049794
4-amino-N-(1-hydroxy-3-methoxypropan-2-yl)-1-propylpyrrole-2-carboxamide
CID 106180191

Frequently Asked Questions

What is the IUPAC name of [1-(butan-2-ylamino)-1-oxopropan-2-yl] 4-amino-1-propylpyrrole-2-carboxylate?
The IUPAC name of [1-(butan-2-ylamino)-1-oxopropan-2-yl] 4-amino-1-propylpyrrole-2-carboxylate (CID 61314727) is [1-(butan-2-ylamino)-1-oxopropan-2-yl] 4-amino-1-propylpyrrole-2-carboxylate.
What is the SMILES notation for [1-(butan-2-ylamino)-1-oxopropan-2-yl] 4-amino-1-propylpyrrole-2-carboxylate?
The canonical SMILES for [1-(butan-2-ylamino)-1-oxopropan-2-yl] 4-amino-1-propylpyrrole-2-carboxylate is CCCn1cc(N)cc1C(=O)OC(C)C(=O)NC(C)CC.
What is the InChIKey of [1-(butan-2-ylamino)-1-oxopropan-2-yl] 4-amino-1-propylpyrrole-2-carboxylate?
The InChIKey is PMHBNPLTFREMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O3/c1-5-7-18-9-12(16)8-13(18)15(20)21-11(4)14(19)17-10(3)6-2/h8-11H,5-7,16H2,1-4H3,(H,17,19).
What are the key properties of [1-(butan-2-ylamino)-1-oxopropan-2-yl] 4-amino-1-propylpyrrole-2-carboxylate?
[1-(butan-2-ylamino)-1-oxopropan-2-yl] 4-amino-1-propylpyrrole-2-carboxylate has a molecular weight of 295.38 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(butan-2-ylamino)-1-oxopropan-2-yl] 4-amino-1-propylpyrrole-2-carboxylate is sourced from PubChem (CID 61314727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).