tert-butyl (5R)-4-(6-chloro-2-pyridinyl)-5,6-dimethyl-1,4-diazepane-1-carboxylate

C17H26ClN3O2 — CID 167093707

IUPACtert-butyl (5R)-4-(6-chloro-2-pyridinyl)-5,6-dimethyl-1,4-diazepane-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCN(c2cccc(Cl)n2)[C@@H]1C
InChIInChI=1S/C17H26ClN3O2/c1-12-11-20(16(22)23-17(3,4)5)9-10-21(13(12)2)15-8-6-7-14(18)19-15/h6-8,12-13H,9-11H2,1-5H3/t12?,13-/m1/s1
InChIKeyUJPSZMLKXPLYGI-ZGTCLIOFSA-N
MW339.87 g/mol
LogP3.82
Rot. Bonds1

About tert-butyl (5R)-4-(6-chloro-2-pyridinyl)-5,6-dimethyl-1,4-diazepane-1-carboxylate

tert-butyl (5R)-4-(6-chloro-2-pyridinyl)-5,6-dimethyl-1,4-diazepane-1-carboxylate (PubChem CID 167093707) has the molecular formula C17H26ClN3O2 and a molecular weight of 339.87 g/mol. Its IUPAC name is tert-butyl (5R)-4-(6-chloro-2-pyridinyl)-5,6-dimethyl-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (5R)-4-(6-chloro-2-pyridinyl)-5,6-dimethyl-1,4-diazepane-1-carboxylate
PubChem CID167093707
Molecular FormulaC17H26ClN3O2
Molecular Weight339.87 g/mol
Exact Mass339.17
IUPAC Nametert-butyl (5R)-4-(6-chloro-2-pyridinyl)-5,6-dimethyl-1,4-diazepane-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCN(c2cccc(Cl)n2)[C@@H]1C
InChIInChI=1S/C17H26ClN3O2/c1-12-11-20(16(22)23-17(3,4)5)9-10-21(13(12)2)15-8-6-7-14(18)19-15/h6-8,12-13H,9-11H2,1-5H3/t12?,13-/m1/s1
InChIKeyUJPSZMLKXPLYGI-ZGTCLIOFSA-N
XLogP3.82
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.87
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl (5R)-4-(6-chloro-2-pyridinyl)-5,6-dimethyl-1,4-diazepane-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3R)-4-(6-bromo-2-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 86329594
tert-butyl (3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carboxylate
CID 150433526
tert-butyl (3S)-4-(2-amino-6-chloropyrimidin-4-yl)-3-methylpiperazine-1-carboxylate
CID 141408813
tert-butyl 4-(6-chloro-2-pyridinyl)piperidine-1-carboxylate
CID 134611090
tert-butyl 4-(6-bromo-5-methoxy-2-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 118555311
(2R)-1-(4-chloropyrimidin-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 97173884
2-[(6-chloro-2-pyridinyl)carbamoyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
CID 129217054
tert-butyl (3S)-3-methyl-4-pyrimidin-2-ylpiperazine-1-carboxylate
CID 95247753
tert-butyl 4-(3,5-dichlorophenyl)-3-methylpiperazine-1-carboxylate
CID 166075296
tert-butyl 4-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 66693151
tert-butyl 4-(3-fluorophenyl)-3-methylpiperazine-1-carboxylate
CID 166723804
tert-butyl (1R,6S)-8-(6-methyl-2-pyridinyl)-3,8-diazabicyclo[4.2.0]octane-3-carboxylate
CID 67116757

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5R)-4-(6-chloro-2-pyridinyl)-5,6-dimethyl-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl (5R)-4-(6-chloro-2-pyridinyl)-5,6-dimethyl-1,4-diazepane-1-carboxylate (CID 167093707) is tert-butyl (5R)-4-(6-chloro-2-pyridinyl)-5,6-dimethyl-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl (5R)-4-(6-chloro-2-pyridinyl)-5,6-dimethyl-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl (5R)-4-(6-chloro-2-pyridinyl)-5,6-dimethyl-1,4-diazepane-1-carboxylate is CC1CN(C(=O)OC(C)(C)C)CCN(c2cccc(Cl)n2)[C@@H]1C.
What is the InChIKey of tert-butyl (5R)-4-(6-chloro-2-pyridinyl)-5,6-dimethyl-1,4-diazepane-1-carboxylate?
The InChIKey is UJPSZMLKXPLYGI-ZGTCLIOFSA-N. The full InChI is InChI=1S/C17H26ClN3O2/c1-12-11-20(16(22)23-17(3,4)5)9-10-21(13(12)2)15-8-6-7-14(18)19-15/h6-8,12-13H,9-11H2,1-5H3/t12?,13-/m1/s1.
What are the key properties of tert-butyl (5R)-4-(6-chloro-2-pyridinyl)-5,6-dimethyl-1,4-diazepane-1-carboxylate?
tert-butyl (5R)-4-(6-chloro-2-pyridinyl)-5,6-dimethyl-1,4-diazepane-1-carboxylate has a molecular weight of 339.87 g/mol, XLogP of 3.82, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5R)-4-(6-chloro-2-pyridinyl)-5,6-dimethyl-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 167093707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).