tert-butyl 7-(6-chloro-3-pyridinyl)-4,7-diazaspiro[2.5]octane-4-carboxylate

C16H22ClN3O2 — CID 138490405

IUPACtert-butyl 7-(6-chloro-3-pyridinyl)-4,7-diazaspiro[2.5]octane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(Cl)nc2)CC12CC2
InChIInChI=1S/C16H22ClN3O2/c1-15(2,3)22-14(21)20-9-8-19(11-16(20)6-7-16)12-4-5-13(17)18-10-12/h4-5,10H,6-9,11H2,1-3H3
InChIKeyLEQSWJKOPQULRO-UHFFFAOYSA-N
MW323.82 g/mol
LogP3.32
Rot. Bonds1

About tert-butyl 7-(6-chloro-3-pyridinyl)-4,7-diazaspiro[2.5]octane-4-carboxylate

tert-butyl 7-(6-chloro-3-pyridinyl)-4,7-diazaspiro[2.5]octane-4-carboxylate (PubChem CID 138490405) has the molecular formula C16H22ClN3O2 and a molecular weight of 323.82 g/mol. Its IUPAC name is tert-butyl 7-(6-chloro-3-pyridinyl)-4,7-diazaspiro[2.5]octane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(6-chloro-3-pyridinyl)-4,7-diazaspiro[2.5]octane-4-carboxylate
PubChem CID138490405
Molecular FormulaC16H22ClN3O2
Molecular Weight323.82 g/mol
Exact Mass323.14
IUPAC Nametert-butyl 7-(6-chloro-3-pyridinyl)-4,7-diazaspiro[2.5]octane-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(Cl)nc2)CC12CC2
InChIInChI=1S/C16H22ClN3O2/c1-15(2,3)22-14(21)20-9-8-19(11-16(20)6-7-16)12-4-5-13(17)18-10-12/h4-5,10H,6-9,11H2,1-3H3
InChIKeyLEQSWJKOPQULRO-UHFFFAOYSA-N
XLogP3.32
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 53.32
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

(6-Chloro-pyridin-3-yl)-carbamic acid tert-butyl ester
CID 7330593
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CID 54580880
Tert-butyl 4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate
CID 56675994
[4-(4-chloro-N-pyridin-3-ylanilino)piperidin-1-yl]-cyclopropylmethanone
CID 76318576
tert-butyl 4-(4-chloro-N-pyridin-3-ylanilino)piperidine-1-carboxylate
CID 76322227
Tert-butyl ((4-chloropyridin-2-yl)methyl)carbamate
CID 20028890
Tert-butyl 4-[(pyridin-3-yl)amino]piperidine-1-carboxylate
CID 22499486
tert-Butyl (6-chloro-4-iodopyridin-3-yl)carbamate
CID 53415320
Tert-butyl 4-(4-chloropyridin-2-yl)piperidine-1-carboxylate
CID 67234703
Tert-butyl 4-(5-aminopyridin-3-yl)piperazine-1-carboxylate
CID 83745460
Tert-butyl (6-chloro-5-fluoropyridin-3-yl)carbamate
CID 86656040
Tert-butyl 4-(6-chloro-5-fluoro-3-pyridinyl)piperazine-1-carboxylate
CID 102083917

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(6-chloro-3-pyridinyl)-4,7-diazaspiro[2.5]octane-4-carboxylate?
The IUPAC name of tert-butyl 7-(6-chloro-3-pyridinyl)-4,7-diazaspiro[2.5]octane-4-carboxylate (CID 138490405) is tert-butyl 7-(6-chloro-3-pyridinyl)-4,7-diazaspiro[2.5]octane-4-carboxylate.
What is the SMILES notation for tert-butyl 7-(6-chloro-3-pyridinyl)-4,7-diazaspiro[2.5]octane-4-carboxylate?
The canonical SMILES for tert-butyl 7-(6-chloro-3-pyridinyl)-4,7-diazaspiro[2.5]octane-4-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(Cl)nc2)CC12CC2.
What is the InChIKey of tert-butyl 7-(6-chloro-3-pyridinyl)-4,7-diazaspiro[2.5]octane-4-carboxylate?
The InChIKey is LEQSWJKOPQULRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O2/c1-15(2,3)22-14(21)20-9-8-19(11-16(20)6-7-16)12-4-5-13(17)18-10-12/h4-5,10H,6-9,11H2,1-3H3.
What are the key properties of tert-butyl 7-(6-chloro-3-pyridinyl)-4,7-diazaspiro[2.5]octane-4-carboxylate?
tert-butyl 7-(6-chloro-3-pyridinyl)-4,7-diazaspiro[2.5]octane-4-carboxylate has a molecular weight of 323.82 g/mol, XLogP of 3.32, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(6-chloro-3-pyridinyl)-4,7-diazaspiro[2.5]octane-4-carboxylate is sourced from PubChem (CID 138490405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).