methyl 3-(1'-acetyl-4-oxospiro[3H-chromene-2,3'-piperidine]-6-yl)prop-2-enoate

C19H21NO5 — CID 77221156

IUPACmethyl 3-(1'-acetyl-4-oxospiro[3H-chromene-2,3'-piperidine]-6-yl)prop-2-enoate
SMILESCOC(=O)C=Cc1ccc2c(c1)C(=O)CC1(CCCN(C(C)=O)C1)O2
InChIInChI=1S/C19H21NO5/c1-13(21)20-9-3-8-19(12-20)11-16(22)15-10-14(4-6-17(15)25-19)5-7-18(23)24-2/h4-7,10H,3,8-9,11-12H2,1-2H3
InChIKeyCEANUWVNQSEDSN-UHFFFAOYSA-N
MW343.38 g/mol
LogP2.22
Rot. Bonds2

About methyl 3-(1'-acetyl-4-oxospiro[3H-chromene-2,3'-piperidine]-6-yl)prop-2-enoate

methyl 3-(1'-acetyl-4-oxospiro[3H-chromene-2,3'-piperidine]-6-yl)prop-2-enoate (PubChem CID 77221156) has the molecular formula C19H21NO5 and a molecular weight of 343.38 g/mol. Its IUPAC name is methyl 3-(1'-acetyl-4-oxospiro[3H-chromene-2,3'-piperidine]-6-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(1'-acetyl-4-oxospiro[3H-chromene-2,3'-piperidine]-6-yl)prop-2-enoate
PubChem CID77221156
Molecular FormulaC19H21NO5
Molecular Weight343.38 g/mol
Exact Mass343.14
IUPAC Namemethyl 3-(1'-acetyl-4-oxospiro[3H-chromene-2,3'-piperidine]-6-yl)prop-2-enoate
SMILESCOC(=O)C=Cc1ccc2c(c1)C(=O)CC1(CCCN(C(C)=O)C1)O2
InChIInChI=1S/C19H21NO5/c1-13(21)20-9-3-8-19(12-20)11-16(22)15-10-14(4-6-17(15)25-19)5-7-18(23)24-2/h4-7,10H,3,8-9,11-12H2,1-2H3
InChIKeyCEANUWVNQSEDSN-UHFFFAOYSA-N
XLogP2.22
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(1'-acetyl-4-oxospiro[3H-chromene-2,3'-piperidine]-6-yl)prop-2-enoate?
The IUPAC name of methyl 3-(1'-acetyl-4-oxospiro[3H-chromene-2,3'-piperidine]-6-yl)prop-2-enoate (CID 77221156) is methyl 3-(1'-acetyl-4-oxospiro[3H-chromene-2,3'-piperidine]-6-yl)prop-2-enoate.
What is the SMILES notation for methyl 3-(1'-acetyl-4-oxospiro[3H-chromene-2,3'-piperidine]-6-yl)prop-2-enoate?
The canonical SMILES for methyl 3-(1'-acetyl-4-oxospiro[3H-chromene-2,3'-piperidine]-6-yl)prop-2-enoate is COC(=O)C=Cc1ccc2c(c1)C(=O)CC1(CCCN(C(C)=O)C1)O2.
What is the InChIKey of methyl 3-(1'-acetyl-4-oxospiro[3H-chromene-2,3'-piperidine]-6-yl)prop-2-enoate?
The InChIKey is CEANUWVNQSEDSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5/c1-13(21)20-9-3-8-19(12-20)11-16(22)15-10-14(4-6-17(15)25-19)5-7-18(23)24-2/h4-7,10H,3,8-9,11-12H2,1-2H3.
What are the key properties of methyl 3-(1'-acetyl-4-oxospiro[3H-chromene-2,3'-piperidine]-6-yl)prop-2-enoate?
methyl 3-(1'-acetyl-4-oxospiro[3H-chromene-2,3'-piperidine]-6-yl)prop-2-enoate has a molecular weight of 343.38 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1'-acetyl-4-oxospiro[3H-chromene-2,3'-piperidine]-6-yl)prop-2-enoate is sourced from PubChem (CID 77221156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).