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

C13H21N3O6 — CID 90840537

IUPACtert-butyl N-[(2R)-1-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]propan-2-yl]carbamate
SMILESC[C@H](CNC(=O)On1c(O)ccc1O)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H21N3O6/c1-8(15-12(20)21-13(2,3)4)7-14-11(19)22-16-9(17)5-6-10(16)18/h5-6,8,17-18H,7H2,1-4H3,(H,14,19)(H,15,20)/t8-/m1/s1
InChIKeyJNOMFGJFPHFRTJ-MRVPVSSYSA-N
MW315.33 g/mol
LogP0.95
Rot. Bonds4

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

tert-butyl N-[(2R)-1-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]propan-2-yl]carbamate (PubChem CID 90840537) has the molecular formula C13H21N3O6 and a molecular weight of 315.33 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]propan-2-yl]carbamate
PubChem CID90840537
Molecular FormulaC13H21N3O6
Molecular Weight315.33 g/mol
Exact Mass315.14
IUPAC Nametert-butyl N-[(2R)-1-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]propan-2-yl]carbamate
SMILESC[C@H](CNC(=O)On1c(O)ccc1O)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H21N3O6/c1-8(15-12(20)21-13(2,3)4)7-14-11(19)22-16-9(17)5-6-10(16)18/h5-6,8,17-18H,7H2,1-4H3,(H,14,19)(H,15,20)/t8-/m1/s1
InChIKeyJNOMFGJFPHFRTJ-MRVPVSSYSA-N
XLogP0.95
TPSA122.05 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 50.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]propan-2-yl]carbamate (CID 90840537) is tert-butyl N-[(2R)-1-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]propan-2-yl]carbamate is C[C@H](CNC(=O)On1c(O)ccc1O)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R)-1-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]propan-2-yl]carbamate?
The InChIKey is JNOMFGJFPHFRTJ-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H21N3O6/c1-8(15-12(20)21-13(2,3)4)7-14-11(19)22-16-9(17)5-6-10(16)18/h5-6,8,17-18H,7H2,1-4H3,(H,14,19)(H,15,20)/t8-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]propan-2-yl]carbamate?
tert-butyl N-[(2R)-1-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]propan-2-yl]carbamate has a molecular weight of 315.33 g/mol, XLogP of 0.95, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]propan-2-yl]carbamate is sourced from PubChem (CID 90840537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).