tert-butyl 3,4-dihydro-2H-pyrrole-2-carboxylate

C9H15NO2 — CID 141313918

IUPACtert-butyl 3,4-dihydro-2H-pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)C1CCC=N1
InChIInChI=1S/C9H15NO2/c1-9(2,3)12-8(11)7-5-4-6-10-7/h6-7H,4-5H2,1-3H3
InChIKeyUVGKLENSHICNQG-UHFFFAOYSA-N
MW169.22 g/mol
LogP1.56
Rot. Bonds1

About tert-butyl 3,4-dihydro-2H-pyrrole-2-carboxylate

tert-butyl 3,4-dihydro-2H-pyrrole-2-carboxylate (PubChem CID 141313918) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is tert-butyl 3,4-dihydro-2H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,4-dihydro-2H-pyrrole-2-carboxylate
PubChem CID141313918
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Nametert-butyl 3,4-dihydro-2H-pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)C1CCC=N1
InChIInChI=1S/C9H15NO2/c1-9(2,3)12-8(11)7-5-4-6-10-7/h6-7H,4-5H2,1-3H3
InChIKeyUVGKLENSHICNQG-UHFFFAOYSA-N
XLogP1.56
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(tert-Butoxycarbonyl)-2-methyl-3,4-dihydro-2H-pyrrole 1-oxide
CID 11241066
2H-Pyrrole-2-carboxylic acid, 3,4-dihydro-, methyl ester
CID 14102690
Tert-butyl 2-methyl-3,4-dihydropyrrole-2-carboxylate
CID 21106050
5-(Ethoxycarbonyl)-5-methyl-1-pyrroline
CID 89544036
Tert-butyl 2-(trifluoromethyl)-3,4-dihydropyrrole-2-carboxylate
CID 141313911
tert-butyl 3-(trifluoromethyl)-3,4-dihydro-2H-pyrrole-2-carboxylate
CID 141313915
tert-butyl (2S)-2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate
CID 101771984
tert-butyl (2S)-5-methoxy-3,4-dihydro-2H-pyrrole-2-carboxylate
CID 10998011
methyl (2S)-3,4-dihydro-2H-pyrrole-2-carboxylate
CID 14102691
Tert-butyl 2,3,4,5-tetrahydropyridine-2-carboxylate
CID 56987398
methyl (2S,3S)-3-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate
CID 58676550
methyl (2R,3R)-3-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate
CID 58676556

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,4-dihydro-2H-pyrrole-2-carboxylate?
The IUPAC name of tert-butyl 3,4-dihydro-2H-pyrrole-2-carboxylate (CID 141313918) is tert-butyl 3,4-dihydro-2H-pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl 3,4-dihydro-2H-pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl 3,4-dihydro-2H-pyrrole-2-carboxylate is CC(C)(C)OC(=O)C1CCC=N1.
What is the InChIKey of tert-butyl 3,4-dihydro-2H-pyrrole-2-carboxylate?
The InChIKey is UVGKLENSHICNQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-9(2,3)12-8(11)7-5-4-6-10-7/h6-7H,4-5H2,1-3H3.
What are the key properties of tert-butyl 3,4-dihydro-2H-pyrrole-2-carboxylate?
tert-butyl 3,4-dihydro-2H-pyrrole-2-carboxylate has a molecular weight of 169.22 g/mol, XLogP of 1.56, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,4-dihydro-2H-pyrrole-2-carboxylate is sourced from PubChem (CID 141313918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).