tert-butyl N-[2-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]ethyl]carbamate

C12H19N3O6 — CID 57120685

IUPACtert-butyl N-[2-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=O)On1c(O)ccc1O
InChIInChI=1S/C12H19N3O6/c1-12(2,3)20-10(18)13-6-7-14-11(19)21-15-8(16)4-5-9(15)17/h4-5,16-17H,6-7H2,1-3H3,(H,13,18)(H,14,19)
InChIKeyHISFHVAXGFGWKN-UHFFFAOYSA-N
MW301.30 g/mol
LogP0.56
Rot. Bonds4

About tert-butyl N-[2-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]ethyl]carbamate

tert-butyl N-[2-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]ethyl]carbamate (PubChem CID 57120685) has the molecular formula C12H19N3O6 and a molecular weight of 301.30 g/mol. Its IUPAC name is tert-butyl N-[2-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]ethyl]carbamate
PubChem CID57120685
Molecular FormulaC12H19N3O6
Molecular Weight301.30 g/mol
Exact Mass301.13
IUPAC Nametert-butyl N-[2-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNC(=O)On1c(O)ccc1O
InChIInChI=1S/C12H19N3O6/c1-12(2,3)20-10(18)13-6-7-14-11(19)21-15-8(16)4-5-9(15)17/h4-5,16-17H,6-7H2,1-3H3,(H,13,18)(H,14,19)
InChIKeyHISFHVAXGFGWKN-UHFFFAOYSA-N
XLogP0.56
TPSA122.05 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 50.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]ethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]ethyl]carbamate (CID 57120685) is tert-butyl N-[2-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNC(=O)On1c(O)ccc1O.
What is the InChIKey of tert-butyl N-[2-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]ethyl]carbamate?
The InChIKey is HISFHVAXGFGWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O6/c1-12(2,3)20-10(18)13-6-7-14-11(19)21-15-8(16)4-5-9(15)17/h4-5,16-17H,6-7H2,1-3H3,(H,13,18)(H,14,19).
What are the key properties of tert-butyl N-[2-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]ethyl]carbamate?
tert-butyl N-[2-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]ethyl]carbamate has a molecular weight of 301.30 g/mol, XLogP of 0.56, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]ethyl]carbamate is sourced from PubChem (CID 57120685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).