tert-butyl 4-amino-3-methyl-2,3-dihydropyrrole-1-carboxylate

C10H18N2O2 — CID 90955389

IUPACtert-butyl 4-amino-3-methyl-2,3-dihydropyrrole-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)C=C1N
InChIInChI=1S/C10H18N2O2/c1-7-5-12(6-8(7)11)9(13)14-10(2,3)4/h6-7H,5,11H2,1-4H3
InChIKeyUNKAAACBIWKWCF-UHFFFAOYSA-N
MW198.27 g/mol
LogP1.67
Rot. Bonds

About tert-butyl 4-amino-3-methyl-2,3-dihydropyrrole-1-carboxylate

tert-butyl 4-amino-3-methyl-2,3-dihydropyrrole-1-carboxylate (PubChem CID 90955389) has the molecular formula C10H18N2O2 and a molecular weight of 198.27 g/mol. Its IUPAC name is tert-butyl 4-amino-3-methyl-2,3-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-amino-3-methyl-2,3-dihydropyrrole-1-carboxylate
PubChem CID90955389
Molecular FormulaC10H18N2O2
Molecular Weight198.27 g/mol
Exact Mass198.14
IUPAC Nametert-butyl 4-amino-3-methyl-2,3-dihydropyrrole-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)C=C1N
InChIInChI=1S/C10H18N2O2/c1-7-5-12(6-8(7)11)9(13)14-10(2,3)4/h6-7H,5,11H2,1-4H3
InChIKeyUNKAAACBIWKWCF-UHFFFAOYSA-N
XLogP1.67
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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ditert-butyl 3-methyldiazetidine-1,2-dicarboxylate
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tert-butyl 3-amino-2,3-dihydropyrrole-1-carboxylate
CID 155896869
tert-butyl (2R,6R)-4-(4-aminophenyl)-2,6-dimethylpiperidine-1-carboxylate
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tert-butyl 5-(5-methyl-2-oxopiperidin-1-yl)-3,4-dihydro-2H-pyridine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-amino-3-methyl-2,3-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl 4-amino-3-methyl-2,3-dihydropyrrole-1-carboxylate (CID 90955389) is tert-butyl 4-amino-3-methyl-2,3-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-amino-3-methyl-2,3-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 4-amino-3-methyl-2,3-dihydropyrrole-1-carboxylate is CC1CN(C(=O)OC(C)(C)C)C=C1N.
What is the InChIKey of tert-butyl 4-amino-3-methyl-2,3-dihydropyrrole-1-carboxylate?
The InChIKey is UNKAAACBIWKWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O2/c1-7-5-12(6-8(7)11)9(13)14-10(2,3)4/h6-7H,5,11H2,1-4H3.
What are the key properties of tert-butyl 4-amino-3-methyl-2,3-dihydropyrrole-1-carboxylate?
tert-butyl 4-amino-3-methyl-2,3-dihydropyrrole-1-carboxylate has a molecular weight of 198.27 g/mol, XLogP of 1.67, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-amino-3-methyl-2,3-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 90955389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).