methyl 5-aminocyclopenta-1,4-diene-1-carboxylate;2-methylpropan-2-ol

C11H19NO3 — CID 123327615

IUPACmethyl 5-aminocyclopenta-1,4-diene-1-carboxylate;2-methylpropan-2-ol
SMILESCC(C)(C)O.COC(=O)C1=CCC=C1N
InChIInChI=1S/C7H9NO2.C4H10O/c1-10-7(9)5-3-2-4-6(5)8;1-4(2,3)5/h3-4H,2,8H2,1H3;5H,1-3H3
InChIKeyWYMUONSUQQGMMO-UHFFFAOYSA-N
MW213.28 g/mol
LogP1.11
Rot. Bonds1

About methyl 5-aminocyclopenta-1,4-diene-1-carboxylate;2-methylpropan-2-ol

methyl 5-aminocyclopenta-1,4-diene-1-carboxylate;2-methylpropan-2-ol (PubChem CID 123327615) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is methyl 5-aminocyclopenta-1,4-diene-1-carboxylate;2-methylpropan-2-ol.

Molecular Properties

Compound Namemethyl 5-aminocyclopenta-1,4-diene-1-carboxylate;2-methylpropan-2-ol
PubChem CID123327615
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Namemethyl 5-aminocyclopenta-1,4-diene-1-carboxylate;2-methylpropan-2-ol
SMILESCC(C)(C)O.COC(=O)C1=CCC=C1N
InChIInChI=1S/C7H9NO2.C4H10O/c1-10-7(9)5-3-2-4-6(5)8;1-4(2,3)5/h3-4H,2,8H2,1H3;5H,1-3H3
InChIKeyWYMUONSUQQGMMO-UHFFFAOYSA-N
XLogP1.11
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-iodocyclopenta-1,4-diene-1-carboxylate
CID 59648499
methyl 3-amino-2-chlorocyclohexa-1,3-diene-1-carboxylate
CID 163597275
methyl 7-fluorocyclohepta-1,3,6-triene-1-carboxylate
CID 167443583
methyl 5-methylcyclohepta-1,4,6-triene-1-carboxylate
CID 143390279
methyl 3-methyl-5-oxocyclopentene-1-carboxylate
CID 90775722
dimethyl 4,5-diaminobenzene-1,2-dicarboxylate
CID 14574480
3-O-benzyl 1-O-methyl 6-amino-3-(hydroxymethyl)cyclohexa-1,5-diene-1,3-dicarboxylate
CID 174555944
dimethyl 3-methylcyclohexa-2,6-diene-1,2-dicarboxylate
CID 12842808
methyl 4-amino-2-[(2-hydroxy-2-methylpropyl)-methylsulfamoyl]benzoate
CID 102931370
1-O-ethyl 3-O-methyl 2-ethylcyclopenta-1,3-diene-1,3-dicarboxylate
CID 58557119
methyl 2,4,6-tritert-butylbenzoate
CID 5059268
dimethyl 5-tert-butyl-2-hydroxybenzene-1,3-dicarboxylate
CID 170871811

Frequently Asked Questions

What is the IUPAC name of methyl 5-aminocyclopenta-1,4-diene-1-carboxylate;2-methylpropan-2-ol?
The IUPAC name of methyl 5-aminocyclopenta-1,4-diene-1-carboxylate;2-methylpropan-2-ol (CID 123327615) is methyl 5-aminocyclopenta-1,4-diene-1-carboxylate;2-methylpropan-2-ol.
What is the SMILES notation for methyl 5-aminocyclopenta-1,4-diene-1-carboxylate;2-methylpropan-2-ol?
The canonical SMILES for methyl 5-aminocyclopenta-1,4-diene-1-carboxylate;2-methylpropan-2-ol is CC(C)(C)O.COC(=O)C1=CCC=C1N.
What is the InChIKey of methyl 5-aminocyclopenta-1,4-diene-1-carboxylate;2-methylpropan-2-ol?
The InChIKey is WYMUONSUQQGMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2.C4H10O/c1-10-7(9)5-3-2-4-6(5)8;1-4(2,3)5/h3-4H,2,8H2,1H3;5H,1-3H3.
What are the key properties of methyl 5-aminocyclopenta-1,4-diene-1-carboxylate;2-methylpropan-2-ol?
methyl 5-aminocyclopenta-1,4-diene-1-carboxylate;2-methylpropan-2-ol has a molecular weight of 213.28 g/mol, XLogP of 1.11, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-aminocyclopenta-1,4-diene-1-carboxylate;2-methylpropan-2-ol is sourced from PubChem (CID 123327615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).