tert-butyl 2-methyl-4-oxospiro[3,5,7,8-tetrahydroquinazoline-6,4'-piperidine]-1'-carboxylate

C18H27N3O3 — CID 171569017

IUPACtert-butyl 2-methyl-4-oxospiro[3,5,7,8-tetrahydroquinazoline-6,4'-piperidine]-1'-carboxylate
SMILESCc1nc2c(c(=O)[nH]1)CC1(CC2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H27N3O3/c1-12-19-14-5-6-18(11-13(14)15(22)20-12)7-9-21(10-8-18)16(23)24-17(2,3)4/h5-11H2,1-4H3,(H,19,20,22)
InChIKeyDRPAAEHGWNUYIW-UHFFFAOYSA-N
MW333.43 g/mol
LogP2.58
Rot. Bonds

About tert-butyl 2-methyl-4-oxospiro[3,5,7,8-tetrahydroquinazoline-6,4'-piperidine]-1'-carboxylate

tert-butyl 2-methyl-4-oxospiro[3,5,7,8-tetrahydroquinazoline-6,4'-piperidine]-1'-carboxylate (PubChem CID 171569017) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is tert-butyl 2-methyl-4-oxospiro[3,5,7,8-tetrahydroquinazoline-6,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-methyl-4-oxospiro[3,5,7,8-tetrahydroquinazoline-6,4'-piperidine]-1'-carboxylate
PubChem CID171569017
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Nametert-butyl 2-methyl-4-oxospiro[3,5,7,8-tetrahydroquinazoline-6,4'-piperidine]-1'-carboxylate
SMILESCc1nc2c(c(=O)[nH]1)CC1(CC2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H27N3O3/c1-12-19-14-5-6-18(11-13(14)15(22)20-12)7-9-21(10-8-18)16(23)24-17(2,3)4/h5-11H2,1-4H3,(H,19,20,22)
InChIKeyDRPAAEHGWNUYIW-UHFFFAOYSA-N
XLogP2.58
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-4-oxospiro[3,5,7,8-tetrahydroquinazoline-6,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl 2-methyl-4-oxospiro[3,5,7,8-tetrahydroquinazoline-6,4'-piperidine]-1'-carboxylate (CID 171569017) is tert-butyl 2-methyl-4-oxospiro[3,5,7,8-tetrahydroquinazoline-6,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 2-methyl-4-oxospiro[3,5,7,8-tetrahydroquinazoline-6,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 2-methyl-4-oxospiro[3,5,7,8-tetrahydroquinazoline-6,4'-piperidine]-1'-carboxylate is Cc1nc2c(c(=O)[nH]1)CC1(CC2)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 2-methyl-4-oxospiro[3,5,7,8-tetrahydroquinazoline-6,4'-piperidine]-1'-carboxylate?
The InChIKey is DRPAAEHGWNUYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-12-19-14-5-6-18(11-13(14)15(22)20-12)7-9-21(10-8-18)16(23)24-17(2,3)4/h5-11H2,1-4H3,(H,19,20,22).
What are the key properties of tert-butyl 2-methyl-4-oxospiro[3,5,7,8-tetrahydroquinazoline-6,4'-piperidine]-1'-carboxylate?
tert-butyl 2-methyl-4-oxospiro[3,5,7,8-tetrahydroquinazoline-6,4'-piperidine]-1'-carboxylate has a molecular weight of 333.43 g/mol, XLogP of 2.58, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-4-oxospiro[3,5,7,8-tetrahydroquinazoline-6,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 171569017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).