tert-butyl 4-(5-ethynyl-3-pyridinyl)-1,4-diazepane-1-carboxylate

C17H23N3O2 — CID 22478542

IUPACtert-butyl 4-(5-ethynyl-3-pyridinyl)-1,4-diazepane-1-carboxylate
SMILESC#Cc1cncc(N2CCCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C17H23N3O2/c1-5-14-11-15(13-18-12-14)19-7-6-8-20(10-9-19)16(21)22-17(2,3)4/h1,11-13H,6-10H2,2-4H3
InChIKeyJHPHAAHYJBMFFS-UHFFFAOYSA-N
MW301.39 g/mol
LogP2.51
Rot. Bonds1

About tert-butyl 4-(5-ethynyl-3-pyridinyl)-1,4-diazepane-1-carboxylate

tert-butyl 4-(5-ethynyl-3-pyridinyl)-1,4-diazepane-1-carboxylate (PubChem CID 22478542) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is tert-butyl 4-(5-ethynyl-3-pyridinyl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-ethynyl-3-pyridinyl)-1,4-diazepane-1-carboxylate
PubChem CID22478542
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Nametert-butyl 4-(5-ethynyl-3-pyridinyl)-1,4-diazepane-1-carboxylate
SMILESC#Cc1cncc(N2CCCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C17H23N3O2/c1-5-14-11-15(13-18-12-14)19-7-6-8-20(10-9-19)16(21)22-17(2,3)4/h1,11-13H,6-10H2,2-4H3
InChIKeyJHPHAAHYJBMFFS-UHFFFAOYSA-N
XLogP2.51
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(5-iodo-3-pyridinyl)-1,4-diazepane-1-carboxylate
CID 22053480
tert-butyl 4-(5-cyclopropyl-3-pyridinyl)-1,4-diazepane-1-carboxylate
CID 11695402
tert-butyl 4-(3-pyrrolidin-1-ylphenyl)-1,4-diazepane-1-carboxylate
CID 163229877
tert-butyl 4-(6-pyrrolidin-1-yl-3-pyridinyl)-1,4-diazepane-1-carboxylate
CID 22478457
tert-butyl 4-(2-chloro-4-pyridinyl)-1,4-diazepane-1-carboxylate
CID 103694307
tert-butyl 4-(2-chloro-6-pyrrolidin-1-ylpyrimidin-4-yl)-1,4-diazepane-1-carboxylate
CID 166460288
tert-butyl 4-[4-(dimethylamino)phenyl]-1,4-diazepane-1-carboxylate
CID 69363807
tert-butyl 4-(3-amino-5-bromo-4-pyridinyl)-1,4-diazepane-1-carboxylate
CID 103518554
tert-butyl 4-[4,6-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-1,3,5-triazin-2-yl]-1,4-diazepane-1-carboxylate
CID 90317962
tert-butyl 4-pyridin-3-ylpiperazine-1-carboxylate
CID 11673373
tert-butyl 4-(3,4-diaminophenyl)-1,4-diazepane-1-carboxylate
CID 22272464
tert-butyl 4-(4-prop-2-ynoxyphenyl)piperazine-1-carboxylate
CID 118525539

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-ethynyl-3-pyridinyl)-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-ethynyl-3-pyridinyl)-1,4-diazepane-1-carboxylate (CID 22478542) is tert-butyl 4-(5-ethynyl-3-pyridinyl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-ethynyl-3-pyridinyl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-ethynyl-3-pyridinyl)-1,4-diazepane-1-carboxylate is C#Cc1cncc(N2CCCN(C(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl 4-(5-ethynyl-3-pyridinyl)-1,4-diazepane-1-carboxylate?
The InChIKey is JHPHAAHYJBMFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-5-14-11-15(13-18-12-14)19-7-6-8-20(10-9-19)16(21)22-17(2,3)4/h1,11-13H,6-10H2,2-4H3.
What are the key properties of tert-butyl 4-(5-ethynyl-3-pyridinyl)-1,4-diazepane-1-carboxylate?
tert-butyl 4-(5-ethynyl-3-pyridinyl)-1,4-diazepane-1-carboxylate has a molecular weight of 301.39 g/mol, XLogP of 2.51, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-ethynyl-3-pyridinyl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 22478542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).