tert-butyl 4-nitrosospiro[3,4-dihydrochromene-2,4'-piperidine]-3-carboxylate

C18H24N2O4 — CID 123153532

IUPACtert-butyl 4-nitrosospiro[3,4-dihydrochromene-2,4'-piperidine]-3-carboxylate
SMILESCC(C)(C)OC(=O)C1C(N=O)c2ccccc2OC12CCNCC2
InChIInChI=1S/C18H24N2O4/c1-17(2,3)24-16(21)14-15(20-22)12-6-4-5-7-13(12)23-18(14)8-10-19-11-9-18/h4-7,14-15,19H,8-11H2,1-3H3
InChIKeyYWMXJCXGMMENFG-UHFFFAOYSA-N
MW332.40 g/mol
LogP2.97
Rot. Bonds2

About tert-butyl 4-nitrosospiro[3,4-dihydrochromene-2,4'-piperidine]-3-carboxylate

tert-butyl 4-nitrosospiro[3,4-dihydrochromene-2,4'-piperidine]-3-carboxylate (PubChem CID 123153532) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is tert-butyl 4-nitrosospiro[3,4-dihydrochromene-2,4'-piperidine]-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-nitrosospiro[3,4-dihydrochromene-2,4'-piperidine]-3-carboxylate
PubChem CID123153532
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Nametert-butyl 4-nitrosospiro[3,4-dihydrochromene-2,4'-piperidine]-3-carboxylate
SMILESCC(C)(C)OC(=O)C1C(N=O)c2ccccc2OC12CCNCC2
InChIInChI=1S/C18H24N2O4/c1-17(2,3)24-16(21)14-15(20-22)12-6-4-5-7-13(12)23-18(14)8-10-19-11-9-18/h4-7,14-15,19H,8-11H2,1-3H3
InChIKeyYWMXJCXGMMENFG-UHFFFAOYSA-N
XLogP2.97
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-nitrosospiro[3,4-dihydrochromene-2,4'-piperidine]-3-carboxylate?
The IUPAC name of tert-butyl 4-nitrosospiro[3,4-dihydrochromene-2,4'-piperidine]-3-carboxylate (CID 123153532) is tert-butyl 4-nitrosospiro[3,4-dihydrochromene-2,4'-piperidine]-3-carboxylate.
What is the SMILES notation for tert-butyl 4-nitrosospiro[3,4-dihydrochromene-2,4'-piperidine]-3-carboxylate?
The canonical SMILES for tert-butyl 4-nitrosospiro[3,4-dihydrochromene-2,4'-piperidine]-3-carboxylate is CC(C)(C)OC(=O)C1C(N=O)c2ccccc2OC12CCNCC2.
What is the InChIKey of tert-butyl 4-nitrosospiro[3,4-dihydrochromene-2,4'-piperidine]-3-carboxylate?
The InChIKey is YWMXJCXGMMENFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-17(2,3)24-16(21)14-15(20-22)12-6-4-5-7-13(12)23-18(14)8-10-19-11-9-18/h4-7,14-15,19H,8-11H2,1-3H3.
What are the key properties of tert-butyl 4-nitrosospiro[3,4-dihydrochromene-2,4'-piperidine]-3-carboxylate?
tert-butyl 4-nitrosospiro[3,4-dihydrochromene-2,4'-piperidine]-3-carboxylate has a molecular weight of 332.40 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-nitrosospiro[3,4-dihydrochromene-2,4'-piperidine]-3-carboxylate is sourced from PubChem (CID 123153532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).