tert-butyl 2-(aminomethyl)-2,5-dihydropyrrole-1-carboxylate

C10H18N2O2 — CID 146155143

IUPACtert-butyl 2-(aminomethyl)-2,5-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=CC1CN
InChIInChI=1S/C10H18N2O2/c1-10(2,3)14-9(13)12-6-4-5-8(12)7-11/h4-5,8H,6-7,11H2,1-3H3
InChIKeyTVNRCQXQLAMMMA-UHFFFAOYSA-N
MW198.27 g/mol
LogP1.12
Rot. Bonds1

About tert-butyl 2-(aminomethyl)-2,5-dihydropyrrole-1-carboxylate

tert-butyl 2-(aminomethyl)-2,5-dihydropyrrole-1-carboxylate (PubChem CID 146155143) has the molecular formula C10H18N2O2 and a molecular weight of 198.27 g/mol. Its IUPAC name is tert-butyl 2-(aminomethyl)-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(aminomethyl)-2,5-dihydropyrrole-1-carboxylate
PubChem CID146155143
Molecular FormulaC10H18N2O2
Molecular Weight198.27 g/mol
Exact Mass198.14
IUPAC Nametert-butyl 2-(aminomethyl)-2,5-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=CC1CN
InChIInChI=1S/C10H18N2O2/c1-10(2,3)14-9(13)12-6-4-5-8(12)7-11/h4-5,8H,6-7,11H2,1-3H3
InChIKeyTVNRCQXQLAMMMA-UHFFFAOYSA-N
XLogP1.12
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(aminomethyl)-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl 2-(aminomethyl)-2,5-dihydropyrrole-1-carboxylate (CID 146155143) is tert-butyl 2-(aminomethyl)-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(aminomethyl)-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 2-(aminomethyl)-2,5-dihydropyrrole-1-carboxylate is CC(C)(C)OC(=O)N1CC=CC1CN.
What is the InChIKey of tert-butyl 2-(aminomethyl)-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is TVNRCQXQLAMMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O2/c1-10(2,3)14-9(13)12-6-4-5-8(12)7-11/h4-5,8H,6-7,11H2,1-3H3.
What are the key properties of tert-butyl 2-(aminomethyl)-2,5-dihydropyrrole-1-carboxylate?
tert-butyl 2-(aminomethyl)-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 198.27 g/mol, XLogP of 1.12, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(aminomethyl)-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 146155143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).