tert-butyl 4-(methoxymethyl)-5-methyl-2,3-dihydropyrrole-1-carboxylate

C12H21NO3 — CID 154719878

IUPACtert-butyl 4-(methoxymethyl)-5-methyl-2,3-dihydropyrrole-1-carboxylate
SMILESCOCC1=C(C)N(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C12H21NO3/c1-9-10(8-15-5)6-7-13(9)11(14)16-12(2,3)4/h6-8H2,1-5H3
InChIKeyMBZWVSZXAHVZRB-UHFFFAOYSA-N
MW227.30 g/mol
LogP2.55
Rot. Bonds2

About tert-butyl 4-(methoxymethyl)-5-methyl-2,3-dihydropyrrole-1-carboxylate

tert-butyl 4-(methoxymethyl)-5-methyl-2,3-dihydropyrrole-1-carboxylate (PubChem CID 154719878) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is tert-butyl 4-(methoxymethyl)-5-methyl-2,3-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(methoxymethyl)-5-methyl-2,3-dihydropyrrole-1-carboxylate
PubChem CID154719878
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Nametert-butyl 4-(methoxymethyl)-5-methyl-2,3-dihydropyrrole-1-carboxylate
SMILESCOCC1=C(C)N(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C12H21NO3/c1-9-10(8-15-5)6-7-13(9)11(14)16-12(2,3)4/h6-8H2,1-5H3
InChIKeyMBZWVSZXAHVZRB-UHFFFAOYSA-N
XLogP2.55
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 4-(methoxymethyl)-5-methyl-2,3-dihydropyrrole-1-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

tert-butyl 5-(methoxymethyl)-6-methyl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 132527368
Tert-butyl 4-(hydroxymethyl)-5-methyl-2,3-dihydropyrrole-1-carboxylate
CID 132527370
1-O-tert-butyl 4-O-ethyl 5-methyl-2,3-dihydropyrrole-1,4-dicarboxylate
CID 154719820
tert-butyl 4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 114393268
tert-butyl (2E)-2-(1-methoxypropan-2-ylidene)pyrrolidine-1-carboxylate
CID 146482404

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(methoxymethyl)-5-methyl-2,3-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl 4-(methoxymethyl)-5-methyl-2,3-dihydropyrrole-1-carboxylate (CID 154719878) is tert-butyl 4-(methoxymethyl)-5-methyl-2,3-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(methoxymethyl)-5-methyl-2,3-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 4-(methoxymethyl)-5-methyl-2,3-dihydropyrrole-1-carboxylate is COCC1=C(C)N(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(methoxymethyl)-5-methyl-2,3-dihydropyrrole-1-carboxylate?
The InChIKey is MBZWVSZXAHVZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-9-10(8-15-5)6-7-13(9)11(14)16-12(2,3)4/h6-8H2,1-5H3.
What are the key properties of tert-butyl 4-(methoxymethyl)-5-methyl-2,3-dihydropyrrole-1-carboxylate?
tert-butyl 4-(methoxymethyl)-5-methyl-2,3-dihydropyrrole-1-carboxylate has a molecular weight of 227.30 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(methoxymethyl)-5-methyl-2,3-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 154719878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).