(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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Related Compounds

Tert-butyl 2,5-dihydroxypyrrole-1-carboxylate
CID 53637766
(4-tert-butylperoxy-4-methylpentan-2-yl) N-[2-(2,5-dihydroxypyrrol-1-yl)ethyl]carbamate
CID 53655851
(2,5-Dihydroxypyrrol-1-yl) 4-[(2-iodoacetyl)amino]butanoate
CID 53697571
1-O-(2,5-dihydroxypyrrol-1-yl) 4-O-methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 53793902
(2,5-dihydroxypyrrol-1-yl) (2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 53795865
(2R)-4-(2,5-dihydroxypyrrol-1-yl)oxy-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 53808918
(2,5-Dihydroxypyrrol-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetate
CID 53809895
(2,5-Dihydroxypyrrol-1-yl) 2-acetamidoacetate
CID 53922588
(2,5-Dihydroxypyrrol-1-yl) 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetyl]amino]acetate
CID 53925778
(2,5-dihydroxypyrrol-1-yl) (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 53954343
tert-butyl N-[(2S)-1-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]propan-2-yl]carbamate
CID 53964961
(2,5-dihydroxypyrrol-1-yl) (2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 53991653

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).