(2,5-dihydroxypyrrol-1-yl) 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate

C12H18N2O6 — CID 54227808

IUPAC(2,5-dihydroxypyrrol-1-yl) 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
SMILESCN(CC(=O)On1c(O)ccc1O)C(=O)OC(C)(C)C
InChIInChI=1S/C12H18N2O6/c1-12(2,3)19-11(18)13(4)7-10(17)20-14-8(15)5-6-9(14)16/h5-6,15-16H,7H2,1-4H3
InChIKeyQHCCVTLSMMOXAQ-UHFFFAOYSA-N
MW286.28 g/mol
LogP0.72
Rot. Bonds3

About (2,5-dihydroxypyrrol-1-yl) 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate

(2,5-dihydroxypyrrol-1-yl) 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate (PubChem CID 54227808) has the molecular formula C12H18N2O6 and a molecular weight of 286.28 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
PubChem CID54227808
Molecular FormulaC12H18N2O6
Molecular Weight286.28 g/mol
Exact Mass286.12
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
SMILESCN(CC(=O)On1c(O)ccc1O)C(=O)OC(C)(C)C
InChIInChI=1S/C12H18N2O6/c1-12(2,3)19-11(18)13(4)7-10(17)20-14-8(15)5-6-9(14)16/h5-6,15-16H,7H2,1-4H3
InChIKeyQHCCVTLSMMOXAQ-UHFFFAOYSA-N
XLogP0.72
TPSA101.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2,5-dihydroxypyrrol-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]acetate
CID 123734179
tert-butyl (2,5-dihydroxypyrrol-1-yl) carbonate
CID 54472893
1-O-tert-butyl 10-O-(2,5-dihydroxypyrrol-1-yl) decanedioate
CID 91216455
tert-butyl N-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]-N-methylcarbamate
CID 54249713
benzyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 22623801
methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate;propane
CID 142813889
tert-butyl N-methyl-N-[2-oxo-2-(1,2-thiazol-4-yl)ethyl]carbamate
CID 165471309
potassium 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 140930688
4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoic acid
CID 22450242
methyl 4-[[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]amino]benzoate
CID 139612587
tert-butyl N-(2-hydroxy-3-methylbut-2-enyl)-N-methylcarbamate
CID 91462214
tert-butyl N-[2-(4-fluoro-N-methylanilino)-2-oxoethyl]-N-methylcarbamate
CID 162689282

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate (CID 54227808) is (2,5-dihydroxypyrrol-1-yl) 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate is CN(CC(=O)On1c(O)ccc1O)C(=O)OC(C)(C)C.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
The InChIKey is QHCCVTLSMMOXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O6/c1-12(2,3)19-11(18)13(4)7-10(17)20-14-8(15)5-6-9(14)16/h5-6,15-16H,7H2,1-4H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate?
(2,5-dihydroxypyrrol-1-yl) 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate has a molecular weight of 286.28 g/mol, XLogP of 0.72, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate is sourced from PubChem (CID 54227808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).