methyl N-[2-(2,5-dihydroxy-3-methylpyrrol-1-yl)ethyl]carbamate

C9H14N2O4 — CID 91452715

IUPACmethyl N-[2-(2,5-dihydroxy-3-methylpyrrol-1-yl)ethyl]carbamate
SMILESCOC(=O)NCCn1c(O)cc(C)c1O
InChIInChI=1S/C9H14N2O4/c1-6-5-7(12)11(8(6)13)4-3-10-9(14)15-2/h5,12-13H,3-4H2,1-2H3,(H,10,14)
InChIKeyXQVRPWTYYAGWMR-UHFFFAOYSA-N
MW214.22 g/mol
LogP0.56
Rot. Bonds3

About methyl N-[2-(2,5-dihydroxy-3-methylpyrrol-1-yl)ethyl]carbamate

methyl N-[2-(2,5-dihydroxy-3-methylpyrrol-1-yl)ethyl]carbamate (PubChem CID 91452715) has the molecular formula C9H14N2O4 and a molecular weight of 214.22 g/mol. Its IUPAC name is methyl N-[2-(2,5-dihydroxy-3-methylpyrrol-1-yl)ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-(2,5-dihydroxy-3-methylpyrrol-1-yl)ethyl]carbamate
PubChem CID91452715
Molecular FormulaC9H14N2O4
Molecular Weight214.22 g/mol
Exact Mass214.10
IUPAC Namemethyl N-[2-(2,5-dihydroxy-3-methylpyrrol-1-yl)ethyl]carbamate
SMILESCOC(=O)NCCn1c(O)cc(C)c1O
InChIInChI=1S/C9H14N2O4/c1-6-5-7(12)11(8(6)13)4-3-10-9(14)15-2/h5,12-13H,3-4H2,1-2H3,(H,10,14)
InChIKeyXQVRPWTYYAGWMR-UHFFFAOYSA-N
XLogP0.56
TPSA83.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[2-[2-(2-Aminoethylamino)ethylamino]ethylamino]ethyl]pyrrole-2,5-diol
CID 123225679
(4-tert-butylperoxy-4-methylpentan-2-yl) N-[2-(2,5-dihydroxypyrrol-1-yl)ethyl]carbamate
CID 53655851
3-Methyl-1-[2-(methylamino)ethyl]pyrrole-2,5-diol
CID 53700085
N-[2-(2,5-dihydroxypyrrol-1-yl)ethyl]prop-2-enamide
CID 53737679
tert-butyl N-[(2S)-1-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]propan-2-yl]carbamate
CID 53964961
N'-[(2,5-dihydroxy-1-methylpyrrol-3-yl)methyl]-N,N-bis(2-hydroxyethyl)-2-methylbutanediamide
CID 54131664
N-[2-(2,5-dihydroxypyrrol-1-yl)ethyl]-2-methylprop-2-enamide
CID 54146652
tert-butyl N-[2-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]ethyl]carbamate
CID 57120685
tert-butyl N-[1-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]propan-2-yl]carbamate
CID 76088141
3-(2,5-dihydroxy-3-methylpyrrol-1-yl)-N-propylpropanamide
CID 90740310
(2,5-dihydroxypyrrol-1-yl) N-methyl-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate
CID 90762129
tert-butyl N-[(2R)-1-[(2,5-dihydroxypyrrol-1-yl)oxycarbonylamino]propan-2-yl]carbamate
CID 90840537

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-(2,5-dihydroxy-3-methylpyrrol-1-yl)ethyl]carbamate?
The IUPAC name of methyl N-[2-(2,5-dihydroxy-3-methylpyrrol-1-yl)ethyl]carbamate (CID 91452715) is methyl N-[2-(2,5-dihydroxy-3-methylpyrrol-1-yl)ethyl]carbamate.
What is the SMILES notation for methyl N-[2-(2,5-dihydroxy-3-methylpyrrol-1-yl)ethyl]carbamate?
The canonical SMILES for methyl N-[2-(2,5-dihydroxy-3-methylpyrrol-1-yl)ethyl]carbamate is COC(=O)NCCn1c(O)cc(C)c1O.
What is the InChIKey of methyl N-[2-(2,5-dihydroxy-3-methylpyrrol-1-yl)ethyl]carbamate?
The InChIKey is XQVRPWTYYAGWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O4/c1-6-5-7(12)11(8(6)13)4-3-10-9(14)15-2/h5,12-13H,3-4H2,1-2H3,(H,10,14).
What are the key properties of methyl N-[2-(2,5-dihydroxy-3-methylpyrrol-1-yl)ethyl]carbamate?
methyl N-[2-(2,5-dihydroxy-3-methylpyrrol-1-yl)ethyl]carbamate has a molecular weight of 214.22 g/mol, XLogP of 0.56, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-(2,5-dihydroxy-3-methylpyrrol-1-yl)ethyl]carbamate is sourced from PubChem (CID 91452715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).