tert-butyl 2-[3-(4-methyl-4,5-dihydroazepin-1-yl)propyl]piperidine-1-carboxylate

C20H34N2O2 — CID 142002121

IUPACtert-butyl 2-[3-(4-methyl-4,5-dihydroazepin-1-yl)propyl]piperidine-1-carboxylate
SMILESCC1C=CN(CCCC2CCCCN2C(=O)OC(C)(C)C)C=CC1
InChIInChI=1S/C20H34N2O2/c1-17-9-7-13-21(16-12-17)14-8-11-18-10-5-6-15-22(18)19(23)24-20(2,3)4/h7,12-13,16-18H,5-6,8-11,14-15H2,1-4H3
InChIKeyAJNDYYRJDLGZAO-UHFFFAOYSA-N
MW334.50 g/mol
LogP4.93
Rot. Bonds4

About tert-butyl 2-[3-(4-methyl-4,5-dihydroazepin-1-yl)propyl]piperidine-1-carboxylate

tert-butyl 2-[3-(4-methyl-4,5-dihydroazepin-1-yl)propyl]piperidine-1-carboxylate (PubChem CID 142002121) has the molecular formula C20H34N2O2 and a molecular weight of 334.50 g/mol. Its IUPAC name is tert-butyl 2-[3-(4-methyl-4,5-dihydroazepin-1-yl)propyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[3-(4-methyl-4,5-dihydroazepin-1-yl)propyl]piperidine-1-carboxylate
PubChem CID142002121
Molecular FormulaC20H34N2O2
Molecular Weight334.50 g/mol
Exact Mass334.26
IUPAC Nametert-butyl 2-[3-(4-methyl-4,5-dihydroazepin-1-yl)propyl]piperidine-1-carboxylate
SMILESCC1C=CN(CCCC2CCCCN2C(=O)OC(C)(C)C)C=CC1
InChIInChI=1S/C20H34N2O2/c1-17-9-7-13-21(16-12-17)14-8-11-18-10-5-6-15-22(18)19(23)24-20(2,3)4/h7,12-13,16-18H,5-6,8-11,14-15H2,1-4H3
InChIKeyAJNDYYRJDLGZAO-UHFFFAOYSA-N
XLogP4.93
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.50
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2R)-2-(3-aminopropyl)piperidine-1-carboxylate
CID 34178148
tert-butyl 2-propylpiperidine-1-carboxylate
CID 22620198
tert-butyl (2R)-2-(2-chloroethyl)piperidine-1-carboxylate
CID 129372327
2,3-bis[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]ethyl]bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
CID 70003934
tert-butyl 2-(3-chloropropyl)pyrrolidine-1-carboxylate
CID 114293374
tert-butyl (2R)-2-[3-(cyclopropylamino)propyl]piperidine-1-carboxylate
CID 97173194
tert-butyl 2-[3-(propan-2-ylamino)propyl]piperidine-1-carboxylate
CID 71633110
tert-butyl (2R)-2-ethylpiperidine-1-carboxylate
CID 45095102
tert-butyl (2S)-2-(3-ethoxy-3-oxopropyl)piperidine-1-carboxylate
CID 86313536
tert-butyl (2S)-2-(hydroxymethyl)azocane-1-carboxylate
CID 130839341
tert-butyl 2-(2-aminopropyl)piperidine-1-carboxylate
CID 79549369
tert-butyl 2-(aminomethyl)azepane-1-carboxylate
CID 44607628

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-(4-methyl-4,5-dihydroazepin-1-yl)propyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[3-(4-methyl-4,5-dihydroazepin-1-yl)propyl]piperidine-1-carboxylate (CID 142002121) is tert-butyl 2-[3-(4-methyl-4,5-dihydroazepin-1-yl)propyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[3-(4-methyl-4,5-dihydroazepin-1-yl)propyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[3-(4-methyl-4,5-dihydroazepin-1-yl)propyl]piperidine-1-carboxylate is CC1C=CN(CCCC2CCCCN2C(=O)OC(C)(C)C)C=CC1.
What is the InChIKey of tert-butyl 2-[3-(4-methyl-4,5-dihydroazepin-1-yl)propyl]piperidine-1-carboxylate?
The InChIKey is AJNDYYRJDLGZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N2O2/c1-17-9-7-13-21(16-12-17)14-8-11-18-10-5-6-15-22(18)19(23)24-20(2,3)4/h7,12-13,16-18H,5-6,8-11,14-15H2,1-4H3.
What are the key properties of tert-butyl 2-[3-(4-methyl-4,5-dihydroazepin-1-yl)propyl]piperidine-1-carboxylate?
tert-butyl 2-[3-(4-methyl-4,5-dihydroazepin-1-yl)propyl]piperidine-1-carboxylate has a molecular weight of 334.50 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-(4-methyl-4,5-dihydroazepin-1-yl)propyl]piperidine-1-carboxylate is sourced from PubChem (CID 142002121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).