[1-oxo-1-(propylamino)propan-2-yl] 4-amino-1-methylpyrrole-2-carboxylate

C12H19N3O3 — CID 61323051

IUPAC[1-oxo-1-(propylamino)propan-2-yl] 4-amino-1-methylpyrrole-2-carboxylate
SMILESCCCNC(=O)C(C)OC(=O)c1cc(N)cn1C
InChIInChI=1S/C12H19N3O3/c1-4-5-14-11(16)8(2)18-12(17)10-6-9(13)7-15(10)3/h6-8H,4-5,13H2,1-3H3,(H,14,16)
InChIKeyZJTUPNDHZRDAOH-UHFFFAOYSA-N
MW253.30 g/mol
LogP0.68
Rot. Bonds5

About [1-oxo-1-(propylamino)propan-2-yl] 4-amino-1-methylpyrrole-2-carboxylate

[1-oxo-1-(propylamino)propan-2-yl] 4-amino-1-methylpyrrole-2-carboxylate (PubChem CID 61323051) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is [1-oxo-1-(propylamino)propan-2-yl] 4-amino-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-(propylamino)propan-2-yl] 4-amino-1-methylpyrrole-2-carboxylate
PubChem CID61323051
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name[1-oxo-1-(propylamino)propan-2-yl] 4-amino-1-methylpyrrole-2-carboxylate
SMILESCCCNC(=O)C(C)OC(=O)c1cc(N)cn1C
InChIInChI=1S/C12H19N3O3/c1-4-5-14-11(16)8(2)18-12(17)10-6-9(13)7-15(10)3/h6-8H,4-5,13H2,1-3H3,(H,14,16)
InChIKeyZJTUPNDHZRDAOH-UHFFFAOYSA-N
XLogP0.68
TPSA86.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.68
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
pentan-2-yl 4-amino-1-methylpyrrole-2-carboxylate
CID 102983089
[1-(butan-2-ylamino)-1-oxopropan-2-yl] 4-amino-1-propylpyrrole-2-carboxylate
CID 61314727
[1-oxo-1-(propylamino)propan-2-yl] 2,4,6-trimethylbenzoate
CID 18169670
[1-oxo-1-(propylamino)propan-2-yl] 4-amino-1,3-dimethylpyrazole-5-carboxylate
CID 66125389
[1-oxo-1-(propylamino)propan-2-yl] 4-amino-2-chlorobenzoate
CID 61239178
2-hydroxypropyl 4-amino-1-methylpyrrole-2-carboxylate
CID 65279686
[1-oxo-1-(propylamino)propan-2-yl] 4-amino-3-methylbenzoate
CID 61322206
[1-oxo-1-(propylamino)propan-2-yl] 5-amino-2-(dimethylamino)benzoate
CID 61320669
decyl 4-amino-1-methylpyrrole-2-carboxylate
CID 63450419
(3-amino-2-methyl-3-oxopropyl) 4-amino-1-methylpyrrole-2-carboxylate
CID 61323059
4-amino-1-methyl-N-octylpyrrole-2-carboxamide
CID 115565894

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(propylamino)propan-2-yl] 4-amino-1-methylpyrrole-2-carboxylate?
The IUPAC name of [1-oxo-1-(propylamino)propan-2-yl] 4-amino-1-methylpyrrole-2-carboxylate (CID 61323051) is [1-oxo-1-(propylamino)propan-2-yl] 4-amino-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for [1-oxo-1-(propylamino)propan-2-yl] 4-amino-1-methylpyrrole-2-carboxylate?
The canonical SMILES for [1-oxo-1-(propylamino)propan-2-yl] 4-amino-1-methylpyrrole-2-carboxylate is CCCNC(=O)C(C)OC(=O)c1cc(N)cn1C.
What is the InChIKey of [1-oxo-1-(propylamino)propan-2-yl] 4-amino-1-methylpyrrole-2-carboxylate?
The InChIKey is ZJTUPNDHZRDAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-4-5-14-11(16)8(2)18-12(17)10-6-9(13)7-15(10)3/h6-8H,4-5,13H2,1-3H3,(H,14,16).
What are the key properties of [1-oxo-1-(propylamino)propan-2-yl] 4-amino-1-methylpyrrole-2-carboxylate?
[1-oxo-1-(propylamino)propan-2-yl] 4-amino-1-methylpyrrole-2-carboxylate has a molecular weight of 253.30 g/mol, XLogP of 0.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(propylamino)propan-2-yl] 4-amino-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 61323051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).