tert-butyl 4-(2-chloro-4-pyridinyl)-1,4-diazepane-1-carboxylate

C15H22ClN3O2 — CID 103694307

IUPACtert-butyl 4-(2-chloro-4-pyridinyl)-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(c2ccnc(Cl)c2)CC1
InChIInChI=1S/C15H22ClN3O2/c1-15(2,3)21-14(20)19-8-4-7-18(9-10-19)12-5-6-17-13(16)11-12/h5-6,11H,4,7-10H2,1-3H3
InChIKeyXTUBPGIEXCVEOC-UHFFFAOYSA-N
MW311.81 g/mol
LogP3.18
Rot. Bonds1

About tert-butyl 4-(2-chloro-4-pyridinyl)-1,4-diazepane-1-carboxylate

tert-butyl 4-(2-chloro-4-pyridinyl)-1,4-diazepane-1-carboxylate (PubChem CID 103694307) has the molecular formula C15H22ClN3O2 and a molecular weight of 311.81 g/mol. Its IUPAC name is tert-butyl 4-(2-chloro-4-pyridinyl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-chloro-4-pyridinyl)-1,4-diazepane-1-carboxylate
PubChem CID103694307
Molecular FormulaC15H22ClN3O2
Molecular Weight311.81 g/mol
Exact Mass311.14
IUPAC Nametert-butyl 4-(2-chloro-4-pyridinyl)-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(c2ccnc(Cl)c2)CC1
InChIInChI=1S/C15H22ClN3O2/c1-15(2,3)21-14(20)19-8-4-7-18(9-10-19)12-5-6-17-13(16)11-12/h5-6,11H,4,7-10H2,1-3H3
InChIKeyXTUBPGIEXCVEOC-UHFFFAOYSA-N
XLogP3.18
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropyl 4-(2-chloro-4-pyridinyl)-1,4-diazepane-1-carboxylate
CID 133447766
tert-butyl 4-(3-pyrrolidin-1-ylphenyl)-1,4-diazepane-1-carboxylate
CID 163229877
tert-butyl 4-(2-chloro-4-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 87693783
tert-butyl 4-[2-(chloromethoxycarbonyl)-4-pyridinyl]piperazine-1-carboxylate
CID 165438967
tert-butyl 4-(3,4-diaminophenyl)-1,4-diazepane-1-carboxylate
CID 22272464
tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418
tert-butyl 4-(6-pyrrolidin-1-yl-3-pyridinyl)-1,4-diazepane-1-carboxylate
CID 22478457
tert-butyl 4-(4-fluoro-3-methylphenyl)-1,4-diazepane-1-carboxylate
CID 69363112
tert-butyl 4-(5-iodo-3-pyridinyl)-1,4-diazepane-1-carboxylate
CID 22053480
tert-butyl 4-(2-chloro-6-pyrrolidin-1-ylpyrimidin-4-yl)-1,4-diazepane-1-carboxylate
CID 166460288
tert-butyl 4-(4-chloro-3-methylphenyl)piperazine-1-carboxylate;ethane
CID 143766632
tert-butyl 4-(4-cyano-2-pyridinyl)-1,4-diazepane-1-carboxylate
CID 75365577

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-chloro-4-pyridinyl)-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-chloro-4-pyridinyl)-1,4-diazepane-1-carboxylate (CID 103694307) is tert-butyl 4-(2-chloro-4-pyridinyl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-chloro-4-pyridinyl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-chloro-4-pyridinyl)-1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCN(c2ccnc(Cl)c2)CC1.
What is the InChIKey of tert-butyl 4-(2-chloro-4-pyridinyl)-1,4-diazepane-1-carboxylate?
The InChIKey is XTUBPGIEXCVEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O2/c1-15(2,3)21-14(20)19-8-4-7-18(9-10-19)12-5-6-17-13(16)11-12/h5-6,11H,4,7-10H2,1-3H3.
What are the key properties of tert-butyl 4-(2-chloro-4-pyridinyl)-1,4-diazepane-1-carboxylate?
tert-butyl 4-(2-chloro-4-pyridinyl)-1,4-diazepane-1-carboxylate has a molecular weight of 311.81 g/mol, XLogP of 3.18, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-chloro-4-pyridinyl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 103694307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).