ethyl (1'S,2S,2'R,4'R)-6-chloro-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxylate

C19H23ClN2O3 — CID 124911497

IUPACethyl (1'S,2S,2'R,4'R)-6-chloro-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@H]2CC[C@@]1(C)C[C@]21NC(=O)c2cc(Cl)ccc2N1
InChIInChI=1S/C19H23ClN2O3/c1-3-25-17(24)14-8-11-6-7-18(14,2)10-19(11)21-15-5-4-12(20)9-13(15)16(23)22-19/h4-5,9,11,14,21H,3,6-8,10H2,1-2H3,(H,22,23)/t11-,14+,18+,19+/m1/s1
InChIKeyOZSYVNDSCSKJEF-YOVKBJGQSA-N
MW362.86 g/mol
LogP3.58
Rot. Bonds2

About ethyl (1'S,2S,2'R,4'R)-6-chloro-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxylate

ethyl (1'S,2S,2'R,4'R)-6-chloro-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxylate (PubChem CID 124911497) has the molecular formula C19H23ClN2O3 and a molecular weight of 362.86 g/mol. Its IUPAC name is ethyl (1'S,2S,2'R,4'R)-6-chloro-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxylate.

Molecular Properties

Compound Nameethyl (1'S,2S,2'R,4'R)-6-chloro-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxylate
PubChem CID124911497
Molecular FormulaC19H23ClN2O3
Molecular Weight362.86 g/mol
Exact Mass362.14
IUPAC Nameethyl (1'S,2S,2'R,4'R)-6-chloro-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@H]2CC[C@@]1(C)C[C@]21NC(=O)c2cc(Cl)ccc2N1
InChIInChI=1S/C19H23ClN2O3/c1-3-25-17(24)14-8-11-6-7-18(14,2)10-19(11)21-15-5-4-12(20)9-13(15)16(23)22-19/h4-5,9,11,14,21H,3,6-8,10H2,1-2H3,(H,22,23)/t11-,14+,18+,19+/m1/s1
InChIKeyOZSYVNDSCSKJEF-YOVKBJGQSA-N
XLogP3.58
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.86
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl (1'S,2S,2'R,4'R)-6-chloro-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1'S,2S,2'R,4'R)-6-chloro-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxylate?
The IUPAC name of ethyl (1'S,2S,2'R,4'R)-6-chloro-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxylate (CID 124911497) is ethyl (1'S,2S,2'R,4'R)-6-chloro-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxylate.
What is the SMILES notation for ethyl (1'S,2S,2'R,4'R)-6-chloro-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxylate?
The canonical SMILES for ethyl (1'S,2S,2'R,4'R)-6-chloro-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxylate is CCOC(=O)[C@@H]1C[C@H]2CC[C@@]1(C)C[C@]21NC(=O)c2cc(Cl)ccc2N1.
What is the InChIKey of ethyl (1'S,2S,2'R,4'R)-6-chloro-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxylate?
The InChIKey is OZSYVNDSCSKJEF-YOVKBJGQSA-N. The full InChI is InChI=1S/C19H23ClN2O3/c1-3-25-17(24)14-8-11-6-7-18(14,2)10-19(11)21-15-5-4-12(20)9-13(15)16(23)22-19/h4-5,9,11,14,21H,3,6-8,10H2,1-2H3,(H,22,23)/t11-,14+,18+,19+/m1/s1.
What are the key properties of ethyl (1'S,2S,2'R,4'R)-6-chloro-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxylate?
ethyl (1'S,2S,2'R,4'R)-6-chloro-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxylate has a molecular weight of 362.86 g/mol, XLogP of 3.58, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1'S,2S,2'R,4'R)-6-chloro-1'-methyl-4-oxospiro[1,3-dihydroquinazoline-2,5'-bicyclo[2.2.2]octane]-2'-carboxylate is sourced from PubChem (CID 124911497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).