tert-butyl N-[2-formyl-5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3-pyridinyl]carbamate

C16H21N3O4 — CID 176578912

IUPACtert-butyl N-[2-formyl-5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(N2CC3(COC3)C2)cnc1C=O
InChIInChI=1S/C16H21N3O4/c1-15(2,3)23-14(21)18-12-4-11(5-17-13(12)6-20)19-7-16(8-19)9-22-10-16/h4-6H,7-10H2,1-3H3,(H,18,21)
InChIKeyLXYKKDPKKICBOM-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.08
Rot. Bonds3

About tert-butyl N-[2-formyl-5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3-pyridinyl]carbamate

tert-butyl N-[2-formyl-5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3-pyridinyl]carbamate (PubChem CID 176578912) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is tert-butyl N-[2-formyl-5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-formyl-5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3-pyridinyl]carbamate
PubChem CID176578912
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Nametert-butyl N-[2-formyl-5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(N2CC3(COC3)C2)cnc1C=O
InChIInChI=1S/C16H21N3O4/c1-15(2,3)23-14(21)18-12-4-11(5-17-13(12)6-20)19-7-16(8-19)9-22-10-16/h4-6H,7-10H2,1-3H3,(H,18,21)
InChIKeyLXYKKDPKKICBOM-UHFFFAOYSA-N
XLogP2.08
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-formyl-5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[2-formyl-5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3-pyridinyl]carbamate (CID 176578912) is tert-butyl N-[2-formyl-5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-formyl-5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[2-formyl-5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1cc(N2CC3(COC3)C2)cnc1C=O.
What is the InChIKey of tert-butyl N-[2-formyl-5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3-pyridinyl]carbamate?
The InChIKey is LXYKKDPKKICBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4/c1-15(2,3)23-14(21)18-12-4-11(5-17-13(12)6-20)19-7-16(8-19)9-22-10-16/h4-6H,7-10H2,1-3H3,(H,18,21).
What are the key properties of tert-butyl N-[2-formyl-5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3-pyridinyl]carbamate?
tert-butyl N-[2-formyl-5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3-pyridinyl]carbamate has a molecular weight of 319.36 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-formyl-5-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-3-pyridinyl]carbamate is sourced from PubChem (CID 176578912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).