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

C10H17NO2 — CID 21106050

IUPACtert-butyl 2-methyl-3,4-dihydropyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)C1(C)CCC=N1
InChIInChI=1S/C10H17NO2/c1-9(2,3)13-8(12)10(4)6-5-7-11-10/h7H,5-6H2,1-4H3
InChIKeyYHLJKDVADMMEDT-UHFFFAOYSA-N
MW183.25 g/mol
LogP1.95
Rot. Bonds1

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

tert-butyl 2-methyl-3,4-dihydropyrrole-2-carboxylate (PubChem CID 21106050) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is tert-butyl 2-methyl-3,4-dihydropyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-methyl-3,4-dihydropyrrole-2-carboxylate
PubChem CID21106050
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Nametert-butyl 2-methyl-3,4-dihydropyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)C1(C)CCC=N1
InChIInChI=1S/C10H17NO2/c1-9(2,3)13-8(12)10(4)6-5-7-11-10/h7H,5-6H2,1-4H3
InChIKeyYHLJKDVADMMEDT-UHFFFAOYSA-N
XLogP1.95
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 2-methyl-3,4-dihydropyrrole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Propan-2-yl 2,4-dimethyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate
CID 44444302
5-ethoxycarbonyl-5-methyl-1-pyrroline N-oxide
CID 12168495
Propyl 2,4-dimethyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate
CID 44444300
2-(tert-Butoxycarbonyl)-2-methyl-3,4-dihydro-2H-pyrrole 1-oxide
CID 11241066
5-(Ethoxycarbonyl)-5-methyl-1-pyrroline
CID 89544036
Tert-butyl 2-(trifluoromethyl)-3,4-dihydropyrrole-2-carboxylate
CID 141313911
tert-butyl (2S)-2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate
CID 101771984
Tert-butyl 1-hydroxy-2-methyl-3,4-dihydropyrrol-1-ium-2-carboxylate
CID 6395410
Tert-butyl 4-methyl-2-(2-methylpropylideneamino)pentanoate
CID 58933957
2-[N-(Methylmethylene)amino]-4methylpentanoic acid, tert-butyl ester
CID 58934007
Butyl 2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate
CID 87587903
Propan-2-yl 2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate
CID 101760979

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-3,4-dihydropyrrole-2-carboxylate?
The IUPAC name of tert-butyl 2-methyl-3,4-dihydropyrrole-2-carboxylate (CID 21106050) is tert-butyl 2-methyl-3,4-dihydropyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl 2-methyl-3,4-dihydropyrrole-2-carboxylate?
The canonical SMILES for tert-butyl 2-methyl-3,4-dihydropyrrole-2-carboxylate is CC(C)(C)OC(=O)C1(C)CCC=N1.
What is the InChIKey of tert-butyl 2-methyl-3,4-dihydropyrrole-2-carboxylate?
The InChIKey is YHLJKDVADMMEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2/c1-9(2,3)13-8(12)10(4)6-5-7-11-10/h7H,5-6H2,1-4H3.
What are the key properties of tert-butyl 2-methyl-3,4-dihydropyrrole-2-carboxylate?
tert-butyl 2-methyl-3,4-dihydropyrrole-2-carboxylate has a molecular weight of 183.25 g/mol, XLogP of 1.95, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-3,4-dihydropyrrole-2-carboxylate is sourced from PubChem (CID 21106050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).