tert-butyl 6-methoxy-4-phenylspiro[chromene-2,4'-piperidine]-1'-carboxylate

C25H29NO4 — CID 66696309

IUPACtert-butyl 6-methoxy-4-phenylspiro[chromene-2,4'-piperidine]-1'-carboxylate
SMILESCOc1ccc2c(c1)C(c1ccccc1)=CC1(CCN(C(=O)OC(C)(C)C)CC1)O2
InChIInChI=1S/C25H29NO4/c1-24(2,3)30-23(27)26-14-12-25(13-15-26)17-21(18-8-6-5-7-9-18)20-16-19(28-4)10-11-22(20)29-25/h5-11,16-17H,12-15H2,1-4H3
InChIKeySGBQGKIQNVHMDS-UHFFFAOYSA-N
MW407.51 g/mol
LogP5.29
Rot. Bonds2

About tert-butyl 6-methoxy-4-phenylspiro[chromene-2,4'-piperidine]-1'-carboxylate

tert-butyl 6-methoxy-4-phenylspiro[chromene-2,4'-piperidine]-1'-carboxylate (PubChem CID 66696309) has the molecular formula C25H29NO4 and a molecular weight of 407.51 g/mol. Its IUPAC name is tert-butyl 6-methoxy-4-phenylspiro[chromene-2,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-methoxy-4-phenylspiro[chromene-2,4'-piperidine]-1'-carboxylate
PubChem CID66696309
Molecular FormulaC25H29NO4
Molecular Weight407.51 g/mol
Exact Mass407.21
IUPAC Nametert-butyl 6-methoxy-4-phenylspiro[chromene-2,4'-piperidine]-1'-carboxylate
SMILESCOc1ccc2c(c1)C(c1ccccc1)=CC1(CCN(C(=O)OC(C)(C)C)CC1)O2
InChIInChI=1S/C25H29NO4/c1-24(2,3)30-23(27)26-14-12-25(13-15-26)17-21(18-8-6-5-7-9-18)20-16-19(28-4)10-11-22(20)29-25/h5-11,16-17H,12-15H2,1-4H3
InChIKeySGBQGKIQNVHMDS-UHFFFAOYSA-N
XLogP5.29
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.51
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-methoxy-4-phenylspiro[chromene-2,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl 6-methoxy-4-phenylspiro[chromene-2,4'-piperidine]-1'-carboxylate (CID 66696309) is tert-butyl 6-methoxy-4-phenylspiro[chromene-2,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 6-methoxy-4-phenylspiro[chromene-2,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 6-methoxy-4-phenylspiro[chromene-2,4'-piperidine]-1'-carboxylate is COc1ccc2c(c1)C(c1ccccc1)=CC1(CCN(C(=O)OC(C)(C)C)CC1)O2.
What is the InChIKey of tert-butyl 6-methoxy-4-phenylspiro[chromene-2,4'-piperidine]-1'-carboxylate?
The InChIKey is SGBQGKIQNVHMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO4/c1-24(2,3)30-23(27)26-14-12-25(13-15-26)17-21(18-8-6-5-7-9-18)20-16-19(28-4)10-11-22(20)29-25/h5-11,16-17H,12-15H2,1-4H3.
What are the key properties of tert-butyl 6-methoxy-4-phenylspiro[chromene-2,4'-piperidine]-1'-carboxylate?
tert-butyl 6-methoxy-4-phenylspiro[chromene-2,4'-piperidine]-1'-carboxylate has a molecular weight of 407.51 g/mol, XLogP of 5.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-methoxy-4-phenylspiro[chromene-2,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 66696309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).