tert-butyl 3-methylpyrrolidine-1-carboxylate;ethane;ethyl formate

C15H31NO4 — CID 145438130

IUPACtert-butyl 3-methylpyrrolidine-1-carboxylate;ethane;ethyl formate
SMILESCC.CC1CCN(C(=O)OC(C)(C)C)C1.CCOC=O
InChIInChI=1S/C10H19NO2.C3H6O2.C2H6/c1-8-5-6-11(7-8)9(12)13-10(2,3)4;1-2-5-3-4;1-2/h8H,5-7H2,1-4H3;3H,2H2,1H3;1-2H3
InChIKeyJMELYWILXJAUOC-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.47
Rot. Bonds2

About tert-butyl 3-methylpyrrolidine-1-carboxylate;ethane;ethyl formate

tert-butyl 3-methylpyrrolidine-1-carboxylate;ethane;ethyl formate (PubChem CID 145438130) has the molecular formula C15H31NO4 and a molecular weight of 289.42 g/mol. Its IUPAC name is tert-butyl 3-methylpyrrolidine-1-carboxylate;ethane;ethyl formate.

Molecular Properties

Compound Nametert-butyl 3-methylpyrrolidine-1-carboxylate;ethane;ethyl formate
PubChem CID145438130
Molecular FormulaC15H31NO4
Molecular Weight289.42 g/mol
Exact Mass289.23
IUPAC Nametert-butyl 3-methylpyrrolidine-1-carboxylate;ethane;ethyl formate
SMILESCC.CC1CCN(C(=O)OC(C)(C)C)C1.CCOC=O
InChIInChI=1S/C10H19NO2.C3H6O2.C2H6/c1-8-5-6-11(7-8)9(12)13-10(2,3)4;1-2-5-3-4;1-2/h8H,5-7H2,1-4H3;3H,2H2,1H3;1-2H3
InChIKeyJMELYWILXJAUOC-UHFFFAOYSA-N
XLogP3.47
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-methylpyrrolidine-1-carboxylate;formic acid
CID 143706686
tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate
CID 59070240
dipotassium;tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate;tert-butyl (3R)-3-sulfanylpyrrolidine-1-carboxylate;hydride;methanol;oxido formate
CID 159644739
(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3,4-dicarboxylic acid
CID 20599053
tert-butyl 4-(2-ethoxy-2-oxoethyl)-3-hydroxypiperidine-1-carboxylate
CID 156745703
(3S)-3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 156875278
1-O-tert-butyl 3-O-ethyl (3S,4R)-4-hydroxypiperidine-1,3-dicarboxylate
CID 10492484
tert-butyl (4R)-4-hydroxy-3-methylpiperidine-1-carboxylate
CID 118535016
tert-butyl (3R)-3-(2-oxopropyl)pyrrolidine-1-carboxylate
CID 130861472
tert-butyl (3R)-3-oxaldehydoylpyrrolidine-1-carboxylate
CID 171085787
tert-butyl 3-(methoxymethyl)pyrrolidine-1-carboxylate;ethane;formic acid
CID 144976953
2-[(3R,4R)-3-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid
CID 11448588

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methylpyrrolidine-1-carboxylate;ethane;ethyl formate?
The IUPAC name of tert-butyl 3-methylpyrrolidine-1-carboxylate;ethane;ethyl formate (CID 145438130) is tert-butyl 3-methylpyrrolidine-1-carboxylate;ethane;ethyl formate.
What is the SMILES notation for tert-butyl 3-methylpyrrolidine-1-carboxylate;ethane;ethyl formate?
The canonical SMILES for tert-butyl 3-methylpyrrolidine-1-carboxylate;ethane;ethyl formate is CC.CC1CCN(C(=O)OC(C)(C)C)C1.CCOC=O.
What is the InChIKey of tert-butyl 3-methylpyrrolidine-1-carboxylate;ethane;ethyl formate?
The InChIKey is JMELYWILXJAUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2.C3H6O2.C2H6/c1-8-5-6-11(7-8)9(12)13-10(2,3)4;1-2-5-3-4;1-2/h8H,5-7H2,1-4H3;3H,2H2,1H3;1-2H3.
What are the key properties of tert-butyl 3-methylpyrrolidine-1-carboxylate;ethane;ethyl formate?
tert-butyl 3-methylpyrrolidine-1-carboxylate;ethane;ethyl formate has a molecular weight of 289.42 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methylpyrrolidine-1-carboxylate;ethane;ethyl formate is sourced from PubChem (CID 145438130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).