[3-oxo-3-(propan-2-ylamino)propyl] 4-amino-1-propan-2-ylpyrrole-2-carboxylate

C14H23N3O3 — CID 62626979

IUPAC[3-oxo-3-(propan-2-ylamino)propyl] 4-amino-1-propan-2-ylpyrrole-2-carboxylate
SMILESCC(C)NC(=O)CCOC(=O)c1cc(N)cn1C(C)C
InChIInChI=1S/C14H23N3O3/c1-9(2)16-13(18)5-6-20-14(19)12-7-11(15)8-17(12)10(3)4/h7-10H,5-6,15H2,1-4H3,(H,16,18)
InChIKeyHSQUDZDWUFDTRW-UHFFFAOYSA-N
MW281.36 g/mol
LogP1.72
Rot. Bonds6

About [3-oxo-3-(propan-2-ylamino)propyl] 4-amino-1-propan-2-ylpyrrole-2-carboxylate

[3-oxo-3-(propan-2-ylamino)propyl] 4-amino-1-propan-2-ylpyrrole-2-carboxylate (PubChem CID 62626979) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is [3-oxo-3-(propan-2-ylamino)propyl] 4-amino-1-propan-2-ylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[3-oxo-3-(propan-2-ylamino)propyl] 4-amino-1-propan-2-ylpyrrole-2-carboxylate
PubChem CID62626979
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Name[3-oxo-3-(propan-2-ylamino)propyl] 4-amino-1-propan-2-ylpyrrole-2-carboxylate
SMILESCC(C)NC(=O)CCOC(=O)c1cc(N)cn1C(C)C
InChIInChI=1S/C14H23N3O3/c1-9(2)16-13(18)5-6-20-14(19)12-7-11(15)8-17(12)10(3)4/h7-10H,5-6,15H2,1-4H3,(H,16,18)
InChIKeyHSQUDZDWUFDTRW-UHFFFAOYSA-N
XLogP1.72
TPSA86.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
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

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Related Compounds

[3-(cyclopropylamino)-3-oxopropyl] 4-amino-1-propan-2-ylpyrrole-2-carboxylate
CID 62627964
4-methylpentyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate
CID 61310055
2-cyclobutylethyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate
CID 114157735
3-pyrrolidin-1-ylpropyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate
CID 61494361
[2-(butylamino)-2-oxoethyl] 4-amino-1-propan-2-ylpyrrole-2-carboxylate
CID 61485933
4-amino-N-(1-methoxypropan-2-yl)-1-propan-2-ylpyrrole-2-carboxamide
CID 43642719
4-amino-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]-1-propan-2-ylpyrrole-2-carboxamide
CID 61115969
[3-(methylamino)-3-oxopropyl] 4-amino-1-ethylpyrrole-2-carboxylate
CID 62326291
2-(1-methylimidazol-2-yl)ethyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate
CID 114531057
cyclopentyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate
CID 61309615
[3-oxo-3-(propan-2-ylamino)propyl] 2-amino-5-fluorobenzoate
CID 62626625
[3-oxo-3-(propan-2-ylamino)propyl] 5-amino-2,4-dimethylbenzoate
CID 102706150

Frequently Asked Questions

What is the IUPAC name of [3-oxo-3-(propan-2-ylamino)propyl] 4-amino-1-propan-2-ylpyrrole-2-carboxylate?
The IUPAC name of [3-oxo-3-(propan-2-ylamino)propyl] 4-amino-1-propan-2-ylpyrrole-2-carboxylate (CID 62626979) is [3-oxo-3-(propan-2-ylamino)propyl] 4-amino-1-propan-2-ylpyrrole-2-carboxylate.
What is the SMILES notation for [3-oxo-3-(propan-2-ylamino)propyl] 4-amino-1-propan-2-ylpyrrole-2-carboxylate?
The canonical SMILES for [3-oxo-3-(propan-2-ylamino)propyl] 4-amino-1-propan-2-ylpyrrole-2-carboxylate is CC(C)NC(=O)CCOC(=O)c1cc(N)cn1C(C)C.
What is the InChIKey of [3-oxo-3-(propan-2-ylamino)propyl] 4-amino-1-propan-2-ylpyrrole-2-carboxylate?
The InChIKey is HSQUDZDWUFDTRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-9(2)16-13(18)5-6-20-14(19)12-7-11(15)8-17(12)10(3)4/h7-10H,5-6,15H2,1-4H3,(H,16,18).
What are the key properties of [3-oxo-3-(propan-2-ylamino)propyl] 4-amino-1-propan-2-ylpyrrole-2-carboxylate?
[3-oxo-3-(propan-2-ylamino)propyl] 4-amino-1-propan-2-ylpyrrole-2-carboxylate has a molecular weight of 281.36 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-oxo-3-(propan-2-ylamino)propyl] 4-amino-1-propan-2-ylpyrrole-2-carboxylate is sourced from PubChem (CID 62626979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).