tert-butyl 2-(3-methyloxetan-3-yl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepine-5-carboxylate

C16H25N3O3 — CID 170622308

IUPACtert-butyl 2-(3-methyloxetan-3-yl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCc2nn(C3(C)COC3)cc2C1
InChIInChI=1S/C16H25N3O3/c1-15(2,3)22-14(20)18-7-5-6-13-12(8-18)9-19(17-13)16(4)10-21-11-16/h9H,5-8,10-11H2,1-4H3
InChIKeyIYPPKHIKZOQXAY-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.31
Rot. Bonds1

About tert-butyl 2-(3-methyloxetan-3-yl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepine-5-carboxylate

tert-butyl 2-(3-methyloxetan-3-yl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepine-5-carboxylate (PubChem CID 170622308) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is tert-butyl 2-(3-methyloxetan-3-yl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(3-methyloxetan-3-yl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepine-5-carboxylate
PubChem CID170622308
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Nametert-butyl 2-(3-methyloxetan-3-yl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCc2nn(C3(C)COC3)cc2C1
InChIInChI=1S/C16H25N3O3/c1-15(2,3)22-14(20)18-7-5-6-13-12(8-18)9-19(17-13)16(4)10-21-11-16/h9H,5-8,10-11H2,1-4H3
InChIKeyIYPPKHIKZOQXAY-UHFFFAOYSA-N
XLogP2.31
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-(3-methyloxetan-3-yl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepine-5-carboxylate with MolForge

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Related Compounds

tert-butyl 6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carboxylate
CID 102132128
tert-butyl 2-(2-methylprop-2-enyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 126837308
tert-butyl 2-(3-bromo-2-chlorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 135148253
tert-butyl 1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate;tert-butyl 2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 158789339
tert-butyl 2-sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
CID 169217625
tert-butyl 1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate;tert-butyl 2-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 158182468
2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,5-tetrahydro-2-benzazepine-8-carboxylic acid
CID 67108071
tert-butyl 2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 46261777
tert-butyl 3-oxa-4,11,12,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2(6),4,10-tetraene-15-carboxylate
CID 155343545
5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6,7,8-tetrahydro-1H-pyrrolo[3,2-c]azepine-2-carboxylic acid
CID 155970550
tert-butyl 7-bromo-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
CID 53397001
tert-butyl 3-oxo-1,5-oxazocane-5-carboxylate
CID 122547457

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-methyloxetan-3-yl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepine-5-carboxylate?
The IUPAC name of tert-butyl 2-(3-methyloxetan-3-yl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepine-5-carboxylate (CID 170622308) is tert-butyl 2-(3-methyloxetan-3-yl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepine-5-carboxylate.
What is the SMILES notation for tert-butyl 2-(3-methyloxetan-3-yl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepine-5-carboxylate?
The canonical SMILES for tert-butyl 2-(3-methyloxetan-3-yl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepine-5-carboxylate is CC(C)(C)OC(=O)N1CCCc2nn(C3(C)COC3)cc2C1.
What is the InChIKey of tert-butyl 2-(3-methyloxetan-3-yl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepine-5-carboxylate?
The InChIKey is IYPPKHIKZOQXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-15(2,3)22-14(20)18-7-5-6-13-12(8-18)9-19(17-13)16(4)10-21-11-16/h9H,5-8,10-11H2,1-4H3.
What are the key properties of tert-butyl 2-(3-methyloxetan-3-yl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepine-5-carboxylate?
tert-butyl 2-(3-methyloxetan-3-yl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepine-5-carboxylate has a molecular weight of 307.39 g/mol, XLogP of 2.31, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-methyloxetan-3-yl)-4,6,7,8-tetrahydropyrazolo[4,3-c]azepine-5-carboxylate is sourced from PubChem (CID 170622308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).