3-tert-butyl-7-methoxy-5-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylic acid

C20H27NO5 — CID 91338082

IUPAC3-tert-butyl-7-methoxy-5-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylic acid
SMILESCOc1cc(C)c2c(c1)OC1(CCN(C(=O)O)CC1)C(C(C)(C)C)C2=O
InChIInChI=1S/C20H27NO5/c1-12-10-13(25-5)11-14-15(12)16(22)17(19(2,3)4)20(26-14)6-8-21(9-7-20)18(23)24/h10-11,17H,6-9H2,1-5H3,(H,23,24)
InChIKeyNZZLTJTWUTYZQD-UHFFFAOYSA-N
MW361.44 g/mol
LogP3.75
Rot. Bonds1

About 3-tert-butyl-7-methoxy-5-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylic acid

3-tert-butyl-7-methoxy-5-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylic acid (PubChem CID 91338082) has the molecular formula C20H27NO5 and a molecular weight of 361.44 g/mol. Its IUPAC name is 3-tert-butyl-7-methoxy-5-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylic acid.

Molecular Properties

Compound Name3-tert-butyl-7-methoxy-5-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylic acid
PubChem CID91338082
Molecular FormulaC20H27NO5
Molecular Weight361.44 g/mol
Exact Mass361.19
IUPAC Name3-tert-butyl-7-methoxy-5-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylic acid
SMILESCOc1cc(C)c2c(c1)OC1(CCN(C(=O)O)CC1)C(C(C)(C)C)C2=O
InChIInChI=1S/C20H27NO5/c1-12-10-13(25-5)11-14-15(12)16(22)17(19(2,3)4)20(26-14)6-8-21(9-7-20)18(23)24/h10-11,17H,6-9H2,1-5H3,(H,23,24)
InChIKeyNZZLTJTWUTYZQD-UHFFFAOYSA-N
XLogP3.75
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-7-methoxy-5-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylic acid?
The IUPAC name of 3-tert-butyl-7-methoxy-5-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylic acid (CID 91338082) is 3-tert-butyl-7-methoxy-5-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylic acid.
What is the SMILES notation for 3-tert-butyl-7-methoxy-5-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylic acid?
The canonical SMILES for 3-tert-butyl-7-methoxy-5-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylic acid is COc1cc(C)c2c(c1)OC1(CCN(C(=O)O)CC1)C(C(C)(C)C)C2=O.
What is the InChIKey of 3-tert-butyl-7-methoxy-5-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylic acid?
The InChIKey is NZZLTJTWUTYZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO5/c1-12-10-13(25-5)11-14-15(12)16(22)17(19(2,3)4)20(26-14)6-8-21(9-7-20)18(23)24/h10-11,17H,6-9H2,1-5H3,(H,23,24).
What are the key properties of 3-tert-butyl-7-methoxy-5-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylic acid?
3-tert-butyl-7-methoxy-5-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylic acid has a molecular weight of 361.44 g/mol, XLogP of 3.75, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-7-methoxy-5-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylic acid is sourced from PubChem (CID 91338082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).