tert-butyl 3-[(5-methylimidazol-1-yl)methyl]azepane-1-carboxylate

C16H27N3O2 — CID 101211732

IUPACtert-butyl 3-[(5-methylimidazol-1-yl)methyl]azepane-1-carboxylate
SMILESCc1cncn1CC1CCCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H27N3O2/c1-13-9-17-12-19(13)11-14-7-5-6-8-18(10-14)15(20)21-16(2,3)4/h9,12,14H,5-8,10-11H2,1-4H3
InChIKeyFVYLRHPDGCWEEE-UHFFFAOYSA-N
MW293.41 g/mol
LogP3.23
Rot. Bonds2

About tert-butyl 3-[(5-methylimidazol-1-yl)methyl]azepane-1-carboxylate

tert-butyl 3-[(5-methylimidazol-1-yl)methyl]azepane-1-carboxylate (PubChem CID 101211732) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is tert-butyl 3-[(5-methylimidazol-1-yl)methyl]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(5-methylimidazol-1-yl)methyl]azepane-1-carboxylate
PubChem CID101211732
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Nametert-butyl 3-[(5-methylimidazol-1-yl)methyl]azepane-1-carboxylate
SMILESCc1cncn1CC1CCCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H27N3O2/c1-13-9-17-12-19(13)11-14-7-5-6-8-18(10-14)15(20)21-16(2,3)4/h9,12,14H,5-8,10-11H2,1-4H3
InChIKeyFVYLRHPDGCWEEE-UHFFFAOYSA-N
XLogP3.23
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-ethylazepane-1-carboxylate
CID 118248120
tert-butyl 3-(2-aminoethyl)azepane-1-carboxylate
CID 83488042
tert-butyl 3-[(4-fluoropyrazol-1-yl)methyl]piperidine-1-carboxylate
CID 139500307
tert-butyl (3S)-3-(pyrimidin-2-ylmethyl)piperidine-1-carboxylate
CID 129390877
tert-butyl 3-(hydroxymethyl)piperidine-1-carboxylate
CID 2763851
tert-butyl 3-(2-aminopropyl)azepane-1-carboxylate
CID 83913154
tert-butyl 3-(2-iodoethyl)piperidine-1-carboxylate
CID 10088547
tert-butyl (3R)-3-[(2,6-dimethyl-4-pyridinyl)methyl]piperidine-1-carboxylate
CID 146286115
1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]triazole-4-carboxylic acid
CID 75260817
tert-butyl 3-[[4-bromo-3-methyl-5-(trifluoromethyl)pyrazol-1-yl]methyl]piperidine-1-carboxylate
CID 155376176
tert-butyl (3R)-3-[2-[(5-methyl-2-pyridinyl)oxy]ethyl]piperidine-1-carboxylate
CID 97176758
tert-butyl (3S)-3-(2H-triazol-4-yl)azepane-1-carboxylate
CID 155904354

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(5-methylimidazol-1-yl)methyl]azepane-1-carboxylate?
The IUPAC name of tert-butyl 3-[(5-methylimidazol-1-yl)methyl]azepane-1-carboxylate (CID 101211732) is tert-butyl 3-[(5-methylimidazol-1-yl)methyl]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(5-methylimidazol-1-yl)methyl]azepane-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(5-methylimidazol-1-yl)methyl]azepane-1-carboxylate is Cc1cncn1CC1CCCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[(5-methylimidazol-1-yl)methyl]azepane-1-carboxylate?
The InChIKey is FVYLRHPDGCWEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-13-9-17-12-19(13)11-14-7-5-6-8-18(10-14)15(20)21-16(2,3)4/h9,12,14H,5-8,10-11H2,1-4H3.
What are the key properties of tert-butyl 3-[(5-methylimidazol-1-yl)methyl]azepane-1-carboxylate?
tert-butyl 3-[(5-methylimidazol-1-yl)methyl]azepane-1-carboxylate has a molecular weight of 293.41 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(5-methylimidazol-1-yl)methyl]azepane-1-carboxylate is sourced from PubChem (CID 101211732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).