tert-butyl 2-(2-heptan-2-yl-3-pyridinyl)azetidine-1-carboxylate

C20H32N2O2 — CID 175404109

IUPACtert-butyl 2-(2-heptan-2-yl-3-pyridinyl)azetidine-1-carboxylate
SMILESCCCCCC(C)c1ncccc1C1CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H32N2O2/c1-6-7-8-10-15(2)18-16(11-9-13-21-18)17-12-14-22(17)19(23)24-20(3,4)5/h9,11,13,15,17H,6-8,10,12,14H2,1-5H3
InChIKeyZEDKHXQNJKHHRW-UHFFFAOYSA-N
MW332.49 g/mol
LogP5.45
Rot. Bonds6

About tert-butyl 2-(2-heptan-2-yl-3-pyridinyl)azetidine-1-carboxylate

tert-butyl 2-(2-heptan-2-yl-3-pyridinyl)azetidine-1-carboxylate (PubChem CID 175404109) has the molecular formula C20H32N2O2 and a molecular weight of 332.49 g/mol. Its IUPAC name is tert-butyl 2-(2-heptan-2-yl-3-pyridinyl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2-heptan-2-yl-3-pyridinyl)azetidine-1-carboxylate
PubChem CID175404109
Molecular FormulaC20H32N2O2
Molecular Weight332.49 g/mol
Exact Mass332.25
IUPAC Nametert-butyl 2-(2-heptan-2-yl-3-pyridinyl)azetidine-1-carboxylate
SMILESCCCCCC(C)c1ncccc1C1CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H32N2O2/c1-6-7-8-10-15(2)18-16(11-9-13-21-18)17-12-14-22(17)19(23)24-20(3,4)5/h9,11,13,15,17H,6-8,10,12,14H2,1-5H3
InChIKeyZEDKHXQNJKHHRW-UHFFFAOYSA-N
XLogP5.45
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.49
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-pyrimidin-2-ylazetidine-1-carboxylate
CID 162700486
tert-butyl 2-[2-(2-methylpropylamino)-3-pyridinyl]piperidine-1-carboxylate
CID 102540145
tert-butyl 2-(2-piperazin-1-yl-3-pyridinyl)pyrrolidine-1-carboxylate
CID 102541661
tert-butyl 2-[2-[N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-pyridinyl]piperidine-1-carboxylate
CID 102541425
1-O-tert-butyl 3-O-ethyl (2S,3R)-2-(3-propan-2-ylsulfonyl-2-pyridinyl)pyrrolidine-1,3-dicarboxylate
CID 68501870
tert-butyl 2-(2-propan-2-ylphenyl)pyrrolidine-1-carboxylate
CID 155600402
tert-butyl (2S)-2-[2-(2-methylpropyl)phenyl]pyrrolidine-1-carboxylate
CID 164551544
tert-butyl 4-[3-(1-ethylpyrrolidin-2-yl)-2-pyridinyl]piperazine-1-carboxylate
CID 102541722
tert-butyl 2-(2-methylphenyl)pyrrolidine-1-carboxylate;ethane
CID 144843357
tert-butyl 2-hexan-2-yl-3-hydroxypyrrolidine-1-carboxylate
CID 167310683
tert-butyl 2-(3-ethyl-2-methylphenyl)pyrrolidine-1-carboxylate
CID 143322624
tert-butyl N-[3-(1-butylpiperidin-2-yl)-2-pyridinyl]-N-methylcarbamate
CID 102540751

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-heptan-2-yl-3-pyridinyl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(2-heptan-2-yl-3-pyridinyl)azetidine-1-carboxylate (CID 175404109) is tert-butyl 2-(2-heptan-2-yl-3-pyridinyl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(2-heptan-2-yl-3-pyridinyl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(2-heptan-2-yl-3-pyridinyl)azetidine-1-carboxylate is CCCCCC(C)c1ncccc1C1CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(2-heptan-2-yl-3-pyridinyl)azetidine-1-carboxylate?
The InChIKey is ZEDKHXQNJKHHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O2/c1-6-7-8-10-15(2)18-16(11-9-13-21-18)17-12-14-22(17)19(23)24-20(3,4)5/h9,11,13,15,17H,6-8,10,12,14H2,1-5H3.
What are the key properties of tert-butyl 2-(2-heptan-2-yl-3-pyridinyl)azetidine-1-carboxylate?
tert-butyl 2-(2-heptan-2-yl-3-pyridinyl)azetidine-1-carboxylate has a molecular weight of 332.49 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-heptan-2-yl-3-pyridinyl)azetidine-1-carboxylate is sourced from PubChem (CID 175404109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).