tert-butyl 3-methylpyrrolidine-1-carboxylate;formic acid

C11H21NO4 — CID 143706686

IUPACtert-butyl 3-methylpyrrolidine-1-carboxylate;formic acid
SMILESCC1CCN(C(=O)OC(C)(C)C)C1.O=CO
InChIInChI=1S/C10H19NO2.CH2O2/c1-8-5-6-11(7-8)9(12)13-10(2,3)4;2-1-3/h8H,5-7H2,1-4H3;1H,(H,2,3)
InChIKeyMIYCCIXZWCKUAW-UHFFFAOYSA-N
MW231.29 g/mol
LogP1.96
Rot. Bonds

About tert-butyl 3-methylpyrrolidine-1-carboxylate;formic acid

tert-butyl 3-methylpyrrolidine-1-carboxylate;formic acid (PubChem CID 143706686) has the molecular formula C11H21NO4 and a molecular weight of 231.29 g/mol. Its IUPAC name is tert-butyl 3-methylpyrrolidine-1-carboxylate;formic acid.

Molecular Properties

Compound Nametert-butyl 3-methylpyrrolidine-1-carboxylate;formic acid
PubChem CID143706686
Molecular FormulaC11H21NO4
Molecular Weight231.29 g/mol
Exact Mass231.15
IUPAC Nametert-butyl 3-methylpyrrolidine-1-carboxylate;formic acid
SMILESCC1CCN(C(=O)OC(C)(C)C)C1.O=CO
InChIInChI=1S/C10H19NO2.CH2O2/c1-8-5-6-11(7-8)9(12)13-10(2,3)4;2-1-3/h8H,5-7H2,1-4H3;1H,(H,2,3)
InChIKeyMIYCCIXZWCKUAW-UHFFFAOYSA-N
XLogP1.96
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate
CID 59070240
tert-butyl 3-methylpyrrolidine-1-carboxylate;ethane;ethyl formate
CID 145438130
tert-butyl 3-(methoxymethyl)pyrrolidine-1-carboxylate;ethane;formic acid
CID 144976953
dipotassium;tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate;tert-butyl (3R)-3-sulfanylpyrrolidine-1-carboxylate;hydride;methanol;oxido formate
CID 159644739
tert-butyl (4R)-4-hydroxy-3-methylpiperidine-1-carboxylate
CID 118535016
tert-butyl (3R)-3-oxaldehydoylpyrrolidine-1-carboxylate
CID 171085787
(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3,4-dicarboxylic acid
CID 20599053
tert-butyl 3-[formyl(methyl)amino]pyrrolidine-1-carboxylate
CID 173143855
tert-butyl (3S,4R)-3-fluoro-4-formylpiperidine-1-carboxylate
CID 97289468
tert-butyl (3R)-3-hydroxypyrrolidine-1-carboxylate;methanol
CID 145288050
tert-butyl (3R)-3-acetyloxypyrrolidine-1-carboxylate
CID 13466617
tert-butyl (3S,4R)-4-amino-3-methylpiperidine-1-carboxylate;hydrochloride
CID 121229157

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methylpyrrolidine-1-carboxylate;formic acid?
The IUPAC name of tert-butyl 3-methylpyrrolidine-1-carboxylate;formic acid (CID 143706686) is tert-butyl 3-methylpyrrolidine-1-carboxylate;formic acid.
What is the SMILES notation for tert-butyl 3-methylpyrrolidine-1-carboxylate;formic acid?
The canonical SMILES for tert-butyl 3-methylpyrrolidine-1-carboxylate;formic acid is CC1CCN(C(=O)OC(C)(C)C)C1.O=CO.
What is the InChIKey of tert-butyl 3-methylpyrrolidine-1-carboxylate;formic acid?
The InChIKey is MIYCCIXZWCKUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2.CH2O2/c1-8-5-6-11(7-8)9(12)13-10(2,3)4;2-1-3/h8H,5-7H2,1-4H3;1H,(H,2,3).
What are the key properties of tert-butyl 3-methylpyrrolidine-1-carboxylate;formic acid?
tert-butyl 3-methylpyrrolidine-1-carboxylate;formic acid has a molecular weight of 231.29 g/mol, XLogP of 1.96, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methylpyrrolidine-1-carboxylate;formic acid is sourced from PubChem (CID 143706686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).