tert-butyl formate;(4-methylphenyl) 1-methylpyrrolidine-2-carboxylate

C18H27NO4 — CID 143111338

IUPACtert-butyl formate;(4-methylphenyl) 1-methylpyrrolidine-2-carboxylate
SMILESCC(C)(C)OC=O.Cc1ccc(OC(=O)C2CCCN2C)cc1
InChIInChI=1S/C13H17NO2.C5H10O2/c1-10-5-7-11(8-6-10)16-13(15)12-4-3-9-14(12)2;1-5(2,3)7-4-6/h5-8,12H,3-4,9H2,1-2H3;4H,1-3H3
InChIKeyYVMHNZQIEABHNH-UHFFFAOYSA-N
MW321.42 g/mol
LogP2.95
Rot. Bonds3

About tert-butyl formate;(4-methylphenyl) 1-methylpyrrolidine-2-carboxylate

tert-butyl formate;(4-methylphenyl) 1-methylpyrrolidine-2-carboxylate (PubChem CID 143111338) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is tert-butyl formate;(4-methylphenyl) 1-methylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl formate;(4-methylphenyl) 1-methylpyrrolidine-2-carboxylate
PubChem CID143111338
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Nametert-butyl formate;(4-methylphenyl) 1-methylpyrrolidine-2-carboxylate
SMILESCC(C)(C)OC=O.Cc1ccc(OC(=O)C2CCCN2C)cc1
InChIInChI=1S/C13H17NO2.C5H10O2/c1-10-5-7-11(8-6-10)16-13(15)12-4-3-9-14(12)2;1-5(2,3)7-4-6/h5-8,12H,3-4,9H2,1-2H3;4H,1-3H3
InChIKeyYVMHNZQIEABHNH-UHFFFAOYSA-N
XLogP2.95
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

phenyl 1-methylpyrrolidine-2-carboxylate
CID 57101862
1-O-tert-butyl 2-O-(3-methylphenyl) (2S)-pyrrolidine-1,2-dicarboxylate
CID 87040071
1-O-tert-butyl 2-O-(4-cyanophenyl) (2S)-pyrrolidine-1,2-dicarboxylate
CID 164666077
1-methyl-N-(4-methylphenyl)pyrrolidine-2-carboxamide
CID 110856789
1-O-tert-butyl 2-O-[4-(diaminomethylideneamino)phenyl] (2R)-pyrrolidine-1,2-dicarboxylate
CID 101073780
2,2-dimethylpropanoyl 1-methylpyrrolidine-2-carboxylate
CID 174702557
methyl 1-methylpyrrolidine-2-carboxylate
CID 529062
1-(4-methylphenyl)-4-(1-methylpyrrolidin-2-yl)butane-1,4-dione
CID 76789266
(4-methylphenyl) 1-(4-methylphenyl)piperidine-4-carboxylate
CID 139337231
[4-[methyl-(4-methylbenzoyl)amino]phenyl] 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 55383795
(E)-1-[(2-methylpropan-2-yl)oxy]but-1-ene;1-methylpyrrolidine-2-carboxylic acid
CID 144897436
N-(2-benzoylphenyl)formamide;tert-butyl formate;1,2-dimethylpyrrolidine;ethane
CID 144620619

Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;(4-methylphenyl) 1-methylpyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl formate;(4-methylphenyl) 1-methylpyrrolidine-2-carboxylate (CID 143111338) is tert-butyl formate;(4-methylphenyl) 1-methylpyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl formate;(4-methylphenyl) 1-methylpyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl formate;(4-methylphenyl) 1-methylpyrrolidine-2-carboxylate is CC(C)(C)OC=O.Cc1ccc(OC(=O)C2CCCN2C)cc1.
What is the InChIKey of tert-butyl formate;(4-methylphenyl) 1-methylpyrrolidine-2-carboxylate?
The InChIKey is YVMHNZQIEABHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2.C5H10O2/c1-10-5-7-11(8-6-10)16-13(15)12-4-3-9-14(12)2;1-5(2,3)7-4-6/h5-8,12H,3-4,9H2,1-2H3;4H,1-3H3.
What are the key properties of tert-butyl formate;(4-methylphenyl) 1-methylpyrrolidine-2-carboxylate?
tert-butyl formate;(4-methylphenyl) 1-methylpyrrolidine-2-carboxylate has a molecular weight of 321.42 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;(4-methylphenyl) 1-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 143111338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).