butyl 6-chloro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate

C18H22ClNO4 — CID 108735122

IUPACbutyl 6-chloro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
SMILESCCCCOC(=O)N1CCC2(CC1)CC(=O)c1cc(Cl)ccc1O2
InChIInChI=1S/C18H22ClNO4/c1-2-3-10-23-17(22)20-8-6-18(7-9-20)12-15(21)14-11-13(19)4-5-16(14)24-18/h4-5,11H,2-3,6-10,12H2,1H3
InChIKeyBCLGJMCATOHCAH-UHFFFAOYSA-N
MW351.83 g/mol
LogP4.08
Rot. Bonds3

About butyl 6-chloro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate

butyl 6-chloro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate (PubChem CID 108735122) has the molecular formula C18H22ClNO4 and a molecular weight of 351.83 g/mol. Its IUPAC name is butyl 6-chloro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Namebutyl 6-chloro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
PubChem CID108735122
Molecular FormulaC18H22ClNO4
Molecular Weight351.83 g/mol
Exact Mass351.12
IUPAC Namebutyl 6-chloro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
SMILESCCCCOC(=O)N1CCC2(CC1)CC(=O)c1cc(Cl)ccc1O2
InChIInChI=1S/C18H22ClNO4/c1-2-3-10-23-17(22)20-8-6-18(7-9-20)12-15(21)14-11-13(19)4-5-16(14)24-18/h4-5,11H,2-3,6-10,12H2,1H3
InChIKeyBCLGJMCATOHCAH-UHFFFAOYSA-N
XLogP4.08
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.83
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl 6-methyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
CID 108734524
6-chloro-4-oxo-N-propylspiro[3H-chromene-2,4'-piperidine]-1'-carboxamide
CID 23641501
6-chloro-1'-[2-(4-propylphenoxy)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758375
1'-(2-bromopropanoyl)-6-chlorospiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758290
butyl 5,7-dimethoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
CID 108726300
6-chloro-1'-[4-(2,4-dichlorophenoxy)butanoyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735075
ethyl 2-(6-chloro-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl)acetate
CID 110212843
6-chloro-1'-(naphthalene-1-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108758396
6-chloro-1'-(3,6-dichloro-2-methoxybenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735063
6-chloro-1'-[2-(3-methylphenoxy)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735171
6-chloro-1'-[2-(2-methylphenoxy)acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735131
1'-(adamantane-1-carbonyl)-6-chlorospiro[3H-chromene-2,4'-piperidine]-4-one
CID 108735105

Frequently Asked Questions

What is the IUPAC name of butyl 6-chloro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate?
The IUPAC name of butyl 6-chloro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate (CID 108735122) is butyl 6-chloro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for butyl 6-chloro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate?
The canonical SMILES for butyl 6-chloro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate is CCCCOC(=O)N1CCC2(CC1)CC(=O)c1cc(Cl)ccc1O2.
What is the InChIKey of butyl 6-chloro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate?
The InChIKey is BCLGJMCATOHCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO4/c1-2-3-10-23-17(22)20-8-6-18(7-9-20)12-15(21)14-11-13(19)4-5-16(14)24-18/h4-5,11H,2-3,6-10,12H2,1H3.
What are the key properties of butyl 6-chloro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate?
butyl 6-chloro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate has a molecular weight of 351.83 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 6-chloro-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 108735122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).