tert-butyl 3-(methoxymethyl)-2,5-dihydropyrrole-1-carboxylate

C11H19NO3 — CID 117205489

IUPACtert-butyl 3-(methoxymethyl)-2,5-dihydropyrrole-1-carboxylate
SMILESCOCC1=CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C11H19NO3/c1-11(2,3)15-10(13)12-6-5-9(7-12)8-14-4/h5H,6-8H2,1-4H3
InChIKeyNLTUFKCEJPFYAM-UHFFFAOYSA-N
MW213.28 g/mol
LogP1.81
Rot. Bonds2

About tert-butyl 3-(methoxymethyl)-2,5-dihydropyrrole-1-carboxylate

tert-butyl 3-(methoxymethyl)-2,5-dihydropyrrole-1-carboxylate (PubChem CID 117205489) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is tert-butyl 3-(methoxymethyl)-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(methoxymethyl)-2,5-dihydropyrrole-1-carboxylate
PubChem CID117205489
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Nametert-butyl 3-(methoxymethyl)-2,5-dihydropyrrole-1-carboxylate
SMILESCOCC1=CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C11H19NO3/c1-11(2,3)15-10(13)12-6-5-9(7-12)8-14-4/h5H,6-8H2,1-4H3
InChIKeyNLTUFKCEJPFYAM-UHFFFAOYSA-N
XLogP1.81
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-hydroxy-4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 123206923
tert-butyl 3-methylsulfonyl-2,5-dihydropyrrole-1-carboxylate
CID 170718382
tert-butyl 4-(2-sulfanylethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 117205631
tert-butyl 3-phenyl-2,5-dihydropyrrole-1-carboxylate
CID 58641264
tert-butyl 4-[(3-methoxybutan-2-ylamino)methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 104955665
tert-butyl 5-(2-aminoethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 117205667
tert-butyl 3-pyrimidin-2-yl-2,5-dihydropyrrole-1-carboxylate
CID 153394118
tert-butyl 4-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 104955675
tert-butyl 3-pyrimidin-4-yl-2,5-dihydropyrrole-1-carboxylate
CID 139553316
tert-butyl 2,5-dihydropyrrole-1-carboxylate;ethane
CID 143412058
tert-butyl 4-stannyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 174476603
tert-butyl 4,6-dihydropyrrolo[3,4-c]pyridine-5-carboxylate
CID 141408514

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(methoxymethyl)-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl 3-(methoxymethyl)-2,5-dihydropyrrole-1-carboxylate (CID 117205489) is tert-butyl 3-(methoxymethyl)-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(methoxymethyl)-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(methoxymethyl)-2,5-dihydropyrrole-1-carboxylate is COCC1=CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-(methoxymethyl)-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is NLTUFKCEJPFYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-11(2,3)15-10(13)12-6-5-9(7-12)8-14-4/h5H,6-8H2,1-4H3.
What are the key properties of tert-butyl 3-(methoxymethyl)-2,5-dihydropyrrole-1-carboxylate?
tert-butyl 3-(methoxymethyl)-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 213.28 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(methoxymethyl)-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 117205489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).