tert-butyl 2'-amino-6'-bromo-2-methyl-5-oxospiro[1H-pyrrole-4,4'-indeno[2,1-d][1,3]oxazole]-3-carboxylate

C19H18BrN3O4 — CID 17273820

IUPACtert-butyl 2'-amino-6'-bromo-2-methyl-5-oxospiro[1H-pyrrole-4,4'-indeno[2,1-d][1,3]oxazole]-3-carboxylate
SMILESCC1=C(C(=O)OC(C)(C)C)C2(C(=O)N1)c1cc(Br)ccc1-c1oc(N)nc12
InChIInChI=1S/C19H18BrN3O4/c1-8-12(15(24)27-18(2,3)4)19(16(25)22-8)11-7-9(20)5-6-10(11)13-14(19)23-17(21)26-13/h5-7H,1-4H3,(H2,21,23)(H,22,25)
InChIKeyXEHNLAJHFDCQCM-UHFFFAOYSA-N
MW432.27 g/mol
LogP3.03
Rot. Bonds1

About tert-butyl 2'-amino-6'-bromo-2-methyl-5-oxospiro[1H-pyrrole-4,4'-indeno[2,1-d][1,3]oxazole]-3-carboxylate

tert-butyl 2'-amino-6'-bromo-2-methyl-5-oxospiro[1H-pyrrole-4,4'-indeno[2,1-d][1,3]oxazole]-3-carboxylate (PubChem CID 17273820) has the molecular formula C19H18BrN3O4 and a molecular weight of 432.27 g/mol. Its IUPAC name is tert-butyl 2'-amino-6'-bromo-2-methyl-5-oxospiro[1H-pyrrole-4,4'-indeno[2,1-d][1,3]oxazole]-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2'-amino-6'-bromo-2-methyl-5-oxospiro[1H-pyrrole-4,4'-indeno[2,1-d][1,3]oxazole]-3-carboxylate
PubChem CID17273820
Molecular FormulaC19H18BrN3O4
Molecular Weight432.27 g/mol
Exact Mass431.05
IUPAC Nametert-butyl 2'-amino-6'-bromo-2-methyl-5-oxospiro[1H-pyrrole-4,4'-indeno[2,1-d][1,3]oxazole]-3-carboxylate
SMILESCC1=C(C(=O)OC(C)(C)C)C2(C(=O)N1)c1cc(Br)ccc1-c1oc(N)nc12
InChIInChI=1S/C19H18BrN3O4/c1-8-12(15(24)27-18(2,3)4)19(16(25)22-8)11-7-9(20)5-6-10(11)13-14(19)23-17(21)26-13/h5-7H,1-4H3,(H2,21,23)(H,22,25)
InChIKeyXEHNLAJHFDCQCM-UHFFFAOYSA-N
XLogP3.03
TPSA107.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.27
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2'-amino-6'-bromo-2-methyl-5-oxospiro[1H-pyrrole-4,4'-indeno[2,1-d][1,3]oxazole]-3-carboxylate?
The IUPAC name of tert-butyl 2'-amino-6'-bromo-2-methyl-5-oxospiro[1H-pyrrole-4,4'-indeno[2,1-d][1,3]oxazole]-3-carboxylate (CID 17273820) is tert-butyl 2'-amino-6'-bromo-2-methyl-5-oxospiro[1H-pyrrole-4,4'-indeno[2,1-d][1,3]oxazole]-3-carboxylate.
What is the SMILES notation for tert-butyl 2'-amino-6'-bromo-2-methyl-5-oxospiro[1H-pyrrole-4,4'-indeno[2,1-d][1,3]oxazole]-3-carboxylate?
The canonical SMILES for tert-butyl 2'-amino-6'-bromo-2-methyl-5-oxospiro[1H-pyrrole-4,4'-indeno[2,1-d][1,3]oxazole]-3-carboxylate is CC1=C(C(=O)OC(C)(C)C)C2(C(=O)N1)c1cc(Br)ccc1-c1oc(N)nc12.
What is the InChIKey of tert-butyl 2'-amino-6'-bromo-2-methyl-5-oxospiro[1H-pyrrole-4,4'-indeno[2,1-d][1,3]oxazole]-3-carboxylate?
The InChIKey is XEHNLAJHFDCQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O4/c1-8-12(15(24)27-18(2,3)4)19(16(25)22-8)11-7-9(20)5-6-10(11)13-14(19)23-17(21)26-13/h5-7H,1-4H3,(H2,21,23)(H,22,25).
What are the key properties of tert-butyl 2'-amino-6'-bromo-2-methyl-5-oxospiro[1H-pyrrole-4,4'-indeno[2,1-d][1,3]oxazole]-3-carboxylate?
tert-butyl 2'-amino-6'-bromo-2-methyl-5-oxospiro[1H-pyrrole-4,4'-indeno[2,1-d][1,3]oxazole]-3-carboxylate has a molecular weight of 432.27 g/mol, XLogP of 3.03, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2'-amino-6'-bromo-2-methyl-5-oxospiro[1H-pyrrole-4,4'-indeno[2,1-d][1,3]oxazole]-3-carboxylate is sourced from PubChem (CID 17273820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).