tert-butyl 2-[3-(2-cyanoethyl)-4-oxospiro[3H-chromene-2,4'-oxane]-7-yl]pyrrole-1-carboxylate

C25H28N2O5 — CID 59898576

IUPACtert-butyl 2-[3-(2-cyanoethyl)-4-oxospiro[3H-chromene-2,4'-oxane]-7-yl]pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cccc1-c1ccc2c(c1)OC1(CCOCC1)C(CCC#N)C2=O
InChIInChI=1S/C25H28N2O5/c1-24(2,3)32-23(29)27-13-5-7-20(27)17-8-9-18-21(16-17)31-25(10-14-30-15-11-25)19(22(18)28)6-4-12-26/h5,7-9,13,16,19H,4,6,10-11,14-15H2,1-3H3
InChIKeyHDKLTJGABVSQLN-UHFFFAOYSA-N
MW436.51 g/mol
LogP4.98
Rot. Bonds3

About tert-butyl 2-[3-(2-cyanoethyl)-4-oxospiro[3H-chromene-2,4'-oxane]-7-yl]pyrrole-1-carboxylate

tert-butyl 2-[3-(2-cyanoethyl)-4-oxospiro[3H-chromene-2,4'-oxane]-7-yl]pyrrole-1-carboxylate (PubChem CID 59898576) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is tert-butyl 2-[3-(2-cyanoethyl)-4-oxospiro[3H-chromene-2,4'-oxane]-7-yl]pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[3-(2-cyanoethyl)-4-oxospiro[3H-chromene-2,4'-oxane]-7-yl]pyrrole-1-carboxylate
PubChem CID59898576
Molecular FormulaC25H28N2O5
Molecular Weight436.51 g/mol
Exact Mass436.20
IUPAC Nametert-butyl 2-[3-(2-cyanoethyl)-4-oxospiro[3H-chromene-2,4'-oxane]-7-yl]pyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cccc1-c1ccc2c(c1)OC1(CCOCC1)C(CCC#N)C2=O
InChIInChI=1S/C25H28N2O5/c1-24(2,3)32-23(29)27-13-5-7-20(27)17-8-9-18-21(16-17)31-25(10-14-30-15-11-25)19(22(18)28)6-4-12-26/h5,7-9,13,16,19H,4,6,10-11,14-15H2,1-3H3
InChIKeyHDKLTJGABVSQLN-UHFFFAOYSA-N
XLogP4.98
TPSA90.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-(2-cyanoethyl)-4-oxospiro[3H-chromene-2,4'-oxane]-7-yl]pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 2-[3-(2-cyanoethyl)-4-oxospiro[3H-chromene-2,4'-oxane]-7-yl]pyrrole-1-carboxylate (CID 59898576) is tert-butyl 2-[3-(2-cyanoethyl)-4-oxospiro[3H-chromene-2,4'-oxane]-7-yl]pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[3-(2-cyanoethyl)-4-oxospiro[3H-chromene-2,4'-oxane]-7-yl]pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[3-(2-cyanoethyl)-4-oxospiro[3H-chromene-2,4'-oxane]-7-yl]pyrrole-1-carboxylate is CC(C)(C)OC(=O)n1cccc1-c1ccc2c(c1)OC1(CCOCC1)C(CCC#N)C2=O.
What is the InChIKey of tert-butyl 2-[3-(2-cyanoethyl)-4-oxospiro[3H-chromene-2,4'-oxane]-7-yl]pyrrole-1-carboxylate?
The InChIKey is HDKLTJGABVSQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O5/c1-24(2,3)32-23(29)27-13-5-7-20(27)17-8-9-18-21(16-17)31-25(10-14-30-15-11-25)19(22(18)28)6-4-12-26/h5,7-9,13,16,19H,4,6,10-11,14-15H2,1-3H3.
What are the key properties of tert-butyl 2-[3-(2-cyanoethyl)-4-oxospiro[3H-chromene-2,4'-oxane]-7-yl]pyrrole-1-carboxylate?
tert-butyl 2-[3-(2-cyanoethyl)-4-oxospiro[3H-chromene-2,4'-oxane]-7-yl]pyrrole-1-carboxylate has a molecular weight of 436.51 g/mol, XLogP of 4.98, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-(2-cyanoethyl)-4-oxospiro[3H-chromene-2,4'-oxane]-7-yl]pyrrole-1-carboxylate is sourced from PubChem (CID 59898576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).