methyl 2'-cyclopropyl-8'-hydroxy-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-carboxylate

C18H21NO4 — CID 146401027

IUPACmethyl 2'-cyclopropyl-8'-hydroxy-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-carboxylate
SMILESCOC(=O)C1=C(O)c2cc(C3CC3)cn2C2(CCCCC2)C1=O
InChIInChI=1S/C18H21NO4/c1-23-17(22)14-15(20)13-9-12(11-5-6-11)10-19(13)18(16(14)21)7-3-2-4-8-18/h9-11,20H,2-8H2,1H3
InChIKeyKLTFYOWYUPKIPE-UHFFFAOYSA-N
MW315.37 g/mol
LogP3.05
Rot. Bonds2

About methyl 2'-cyclopropyl-8'-hydroxy-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-carboxylate

methyl 2'-cyclopropyl-8'-hydroxy-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-carboxylate (PubChem CID 146401027) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is methyl 2'-cyclopropyl-8'-hydroxy-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-carboxylate.

Molecular Properties

Compound Namemethyl 2'-cyclopropyl-8'-hydroxy-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-carboxylate
PubChem CID146401027
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Namemethyl 2'-cyclopropyl-8'-hydroxy-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-carboxylate
SMILESCOC(=O)C1=C(O)c2cc(C3CC3)cn2C2(CCCCC2)C1=O
InChIInChI=1S/C18H21NO4/c1-23-17(22)14-15(20)13-9-12(11-5-6-11)10-19(13)18(16(14)21)7-3-2-4-8-18/h9-11,20H,2-8H2,1H3
InChIKeyKLTFYOWYUPKIPE-UHFFFAOYSA-N
XLogP3.05
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2'-cyclopropyl-8'-hydroxy-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-carboxylate?
The IUPAC name of methyl 2'-cyclopropyl-8'-hydroxy-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-carboxylate (CID 146401027) is methyl 2'-cyclopropyl-8'-hydroxy-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-carboxylate.
What is the SMILES notation for methyl 2'-cyclopropyl-8'-hydroxy-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-carboxylate?
The canonical SMILES for methyl 2'-cyclopropyl-8'-hydroxy-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-carboxylate is COC(=O)C1=C(O)c2cc(C3CC3)cn2C2(CCCCC2)C1=O.
What is the InChIKey of methyl 2'-cyclopropyl-8'-hydroxy-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-carboxylate?
The InChIKey is KLTFYOWYUPKIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c1-23-17(22)14-15(20)13-9-12(11-5-6-11)10-19(13)18(16(14)21)7-3-2-4-8-18/h9-11,20H,2-8H2,1H3.
What are the key properties of methyl 2'-cyclopropyl-8'-hydroxy-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-carboxylate?
methyl 2'-cyclopropyl-8'-hydroxy-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-carboxylate has a molecular weight of 315.37 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2'-cyclopropyl-8'-hydroxy-6'-oxospiro[cyclohexane-1,5'-indolizine]-7'-carboxylate is sourced from PubChem (CID 146401027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).