tert-butyl 3,3-dimethylpyrrolidine-1-carboxylate;3-chloro-2-methoxypyridine

C17H27ClN2O3 — CID 156848103

IUPACtert-butyl 3,3-dimethylpyrrolidine-1-carboxylate;3-chloro-2-methoxypyridine
SMILESCC1(C)CCN(C(=O)OC(C)(C)C)C1.COc1ncccc1Cl
InChIInChI=1S/C11H21NO2.C6H6ClNO/c1-10(2,3)14-9(13)12-7-6-11(4,5)8-12;1-9-6-5(7)3-2-4-8-6/h6-8H2,1-5H3;2-4H,1H3
InChIKeyJOOJFEUCZXMNRE-UHFFFAOYSA-N
MW342.87 g/mol
LogP4.40
Rot. Bonds1

About tert-butyl 3,3-dimethylpyrrolidine-1-carboxylate;3-chloro-2-methoxypyridine

tert-butyl 3,3-dimethylpyrrolidine-1-carboxylate;3-chloro-2-methoxypyridine (PubChem CID 156848103) has the molecular formula C17H27ClN2O3 and a molecular weight of 342.87 g/mol. Its IUPAC name is tert-butyl 3,3-dimethylpyrrolidine-1-carboxylate;3-chloro-2-methoxypyridine.

Molecular Properties

Compound Nametert-butyl 3,3-dimethylpyrrolidine-1-carboxylate;3-chloro-2-methoxypyridine
PubChem CID156848103
Molecular FormulaC17H27ClN2O3
Molecular Weight342.87 g/mol
Exact Mass342.17
IUPAC Nametert-butyl 3,3-dimethylpyrrolidine-1-carboxylate;3-chloro-2-methoxypyridine
SMILESCC1(C)CCN(C(=O)OC(C)(C)C)C1.COc1ncccc1Cl
InChIInChI=1S/C11H21NO2.C6H6ClNO/c1-10(2,3)14-9(13)12-7-6-11(4,5)8-12;1-9-6-5(7)3-2-4-8-6/h6-8H2,1-5H3;2-4H,1H3
InChIKeyJOOJFEUCZXMNRE-UHFFFAOYSA-N
XLogP4.40
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.87
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-(2-chlorophenyl)-3-hydroxypyrrolidine-1-carboxylate
CID 170985255
tert-butyl 4-methyl-4-pyrimidin-2-ylpiperidine-1-carboxylate
CID 162726086
tert-butyl 4-[1-(3-chloro-2-pyridinyl)ethyl]piperazine-1-carboxylate
CID 77441244
tert-butyl 7-[(3-chloro-2-pyridinyl)oxy]-4-azaspiro[2.5]octane-4-carboxylate
CID 146404981
tert-butyl 4-acetyl-4-pyridin-2-ylpiperidine-1-carboxylate
CID 67465657
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(pyrimidin-2-ylmethyl)pyrrolidine-3-carboxylic acid
CID 103719560
tert-butyl 4-[[[2-(2-methoxy-3-pyridinyl)acetyl]amino]methyl]piperidine-1-carboxylate
CID 139805161
tert-butyl 3-(methoxycarbonylamino)-3-pyridin-2-ylpyrrolidine-1-carboxylate
CID 22236948
tert-butyl 4-fluoro-4-pyrimidin-2-ylpiperidine-1-carboxylate
CID 69455005
(4,4-difluoropiperidin-1-yl)-(2-methoxy-3-pyridinyl)methanone
CID 121184561
zinc tert-butyl 3-methanidyl-3-methylpyrrolidine-1-carboxylate
CID 162464292
ditert-butyl (3S)-3-[[(2-methyl-3-pyridinyl)amino]methyl]pyrrolidine-1,3-dicarboxylate
CID 69194526

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,3-dimethylpyrrolidine-1-carboxylate;3-chloro-2-methoxypyridine?
The IUPAC name of tert-butyl 3,3-dimethylpyrrolidine-1-carboxylate;3-chloro-2-methoxypyridine (CID 156848103) is tert-butyl 3,3-dimethylpyrrolidine-1-carboxylate;3-chloro-2-methoxypyridine.
What is the SMILES notation for tert-butyl 3,3-dimethylpyrrolidine-1-carboxylate;3-chloro-2-methoxypyridine?
The canonical SMILES for tert-butyl 3,3-dimethylpyrrolidine-1-carboxylate;3-chloro-2-methoxypyridine is CC1(C)CCN(C(=O)OC(C)(C)C)C1.COc1ncccc1Cl.
What is the InChIKey of tert-butyl 3,3-dimethylpyrrolidine-1-carboxylate;3-chloro-2-methoxypyridine?
The InChIKey is JOOJFEUCZXMNRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2.C6H6ClNO/c1-10(2,3)14-9(13)12-7-6-11(4,5)8-12;1-9-6-5(7)3-2-4-8-6/h6-8H2,1-5H3;2-4H,1H3.
What are the key properties of tert-butyl 3,3-dimethylpyrrolidine-1-carboxylate;3-chloro-2-methoxypyridine?
tert-butyl 3,3-dimethylpyrrolidine-1-carboxylate;3-chloro-2-methoxypyridine has a molecular weight of 342.87 g/mol, XLogP of 4.40, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,3-dimethylpyrrolidine-1-carboxylate;3-chloro-2-methoxypyridine is sourced from PubChem (CID 156848103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).