(2,5-dihydroxypyrrol-1-yl) N-methyl-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate

C13H21N3O6 — CID 90762129

IUPAC(2,5-dihydroxypyrrol-1-yl) N-methyl-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate
SMILESCN(CCNC(=O)OC(C)(C)C)C(=O)On1c(O)ccc1O
InChIInChI=1S/C13H21N3O6/c1-13(2,3)21-11(19)14-7-8-15(4)12(20)22-16-9(17)5-6-10(16)18/h5-6,17-18H,7-8H2,1-4H3,(H,14,19)
InChIKeyGORMPSFIPPUPFE-UHFFFAOYSA-N
MW315.33 g/mol
LogP0.90
Rot. Bonds4

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

(2,5-dihydroxypyrrol-1-yl) N-methyl-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate (PubChem CID 90762129) has the molecular formula C13H21N3O6 and a molecular weight of 315.33 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) N-methyl-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) N-methyl-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate
PubChem CID90762129
Molecular FormulaC13H21N3O6
Molecular Weight315.33 g/mol
Exact Mass315.14
IUPAC Name(2,5-dihydroxypyrrol-1-yl) N-methyl-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate
SMILESCN(CCNC(=O)OC(C)(C)C)C(=O)On1c(O)ccc1O
InChIInChI=1S/C13H21N3O6/c1-13(2,3)21-11(19)14-7-8-15(4)12(20)22-16-9(17)5-6-10(16)18/h5-6,17-18H,7-8H2,1-4H3,(H,14,19)
InChIKeyGORMPSFIPPUPFE-UHFFFAOYSA-N
XLogP0.90
TPSA113.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) N-methyl-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) N-methyl-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate (CID 90762129) is (2,5-dihydroxypyrrol-1-yl) N-methyl-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) N-methyl-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) N-methyl-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate is CN(CCNC(=O)OC(C)(C)C)C(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) N-methyl-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate?
The InChIKey is GORMPSFIPPUPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O6/c1-13(2,3)21-11(19)14-7-8-15(4)12(20)22-16-9(17)5-6-10(16)18/h5-6,17-18H,7-8H2,1-4H3,(H,14,19).
What are the key properties of (2,5-dihydroxypyrrol-1-yl) N-methyl-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate?
(2,5-dihydroxypyrrol-1-yl) N-methyl-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate has a molecular weight of 315.33 g/mol, XLogP of 0.90, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) N-methyl-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate is sourced from PubChem (CID 90762129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).