methyl 1-hydroxy-6',6'-dimethyl-2'-oxospiro[1,3-dihydroindene-2,3'-azepane]-5-carboxylate

C18H23NO4 — CID 170119909

IUPACmethyl 1-hydroxy-6',6'-dimethyl-2'-oxospiro[1,3-dihydroindene-2,3'-azepane]-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CC1(CCC(C)(C)CNC1=O)C2O
InChIInChI=1S/C18H23NO4/c1-17(2)6-7-18(16(22)19-10-17)9-12-8-11(15(21)23-3)4-5-13(12)14(18)20/h4-5,8,14,20H,6-7,9-10H2,1-3H3,(H,19,22)
InChIKeyXXGNTBUPQODDOX-UHFFFAOYSA-N
MW317.38 g/mol
LogP1.99
Rot. Bonds1

About methyl 1-hydroxy-6',6'-dimethyl-2'-oxospiro[1,3-dihydroindene-2,3'-azepane]-5-carboxylate

methyl 1-hydroxy-6',6'-dimethyl-2'-oxospiro[1,3-dihydroindene-2,3'-azepane]-5-carboxylate (PubChem CID 170119909) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is methyl 1-hydroxy-6',6'-dimethyl-2'-oxospiro[1,3-dihydroindene-2,3'-azepane]-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-hydroxy-6',6'-dimethyl-2'-oxospiro[1,3-dihydroindene-2,3'-azepane]-5-carboxylate
PubChem CID170119909
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Namemethyl 1-hydroxy-6',6'-dimethyl-2'-oxospiro[1,3-dihydroindene-2,3'-azepane]-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CC1(CCC(C)(C)CNC1=O)C2O
InChIInChI=1S/C18H23NO4/c1-17(2)6-7-18(16(22)19-10-17)9-12-8-11(15(21)23-3)4-5-13(12)14(18)20/h4-5,8,14,20H,6-7,9-10H2,1-3H3,(H,19,22)
InChIKeyXXGNTBUPQODDOX-UHFFFAOYSA-N
XLogP1.99
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 1-hydroxy-6',6'-dimethyl-2'-oxospiro[1,3-dihydroindene-2,3'-azepane]-5-carboxylate with MolForge

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Related Compounds

methyl (3R)-3-hydroxy-2,2-dimethyl-1,3-dihydroindene-5-carboxylate
CID 155905394
methyl (2S)-2'-oxospiro[1,3-dihydroindene-2,3'-pyrrolidine]-5-carboxylate
CID 138742539
methyl 7'-hydroxy-1-methyl-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridin-7-ium]-5-carboxylate
CID 123480805
methyl (7S)-2'-oxospiro[6,8-dihydro-5H-naphthalene-7,3'-pyrrolidine]-2-carboxylate
CID 122619725
methyl 1-formyl-2,3-dihydro-1H-indene-5-carboxylate
CID 86071683
methyl (3R)-3-hydroxy-2,3-dihydro-1H-indene-5-carboxylate
CID 155905494
(6-methoxycarbonyl-1,2,3,4-tetrahydronaphthalen-1-yl)azanium
CID 163859823
dimethyl 2,2'-dioxo-3,3'-spirobi[1,4-dihydroquinoline]-6',7-dicarboxylate
CID 122207365
methyl 2,2-dimethyl-3H-1-benzofuran-5-carboxylate
CID 15284749
methyl 2-oxo-3,4-dihydro-1H-quinoline-6-carboxylate
CID 9451992
trimethyl pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-4,11,17-tricarboxylate
CID 126722610
methyl (8S,9S,13S,14S,17S)-17-(cyclohexanecarbonyl)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carboxylate
CID 67707002

Frequently Asked Questions

What is the IUPAC name of methyl 1-hydroxy-6',6'-dimethyl-2'-oxospiro[1,3-dihydroindene-2,3'-azepane]-5-carboxylate?
The IUPAC name of methyl 1-hydroxy-6',6'-dimethyl-2'-oxospiro[1,3-dihydroindene-2,3'-azepane]-5-carboxylate (CID 170119909) is methyl 1-hydroxy-6',6'-dimethyl-2'-oxospiro[1,3-dihydroindene-2,3'-azepane]-5-carboxylate.
What is the SMILES notation for methyl 1-hydroxy-6',6'-dimethyl-2'-oxospiro[1,3-dihydroindene-2,3'-azepane]-5-carboxylate?
The canonical SMILES for methyl 1-hydroxy-6',6'-dimethyl-2'-oxospiro[1,3-dihydroindene-2,3'-azepane]-5-carboxylate is COC(=O)c1ccc2c(c1)CC1(CCC(C)(C)CNC1=O)C2O.
What is the InChIKey of methyl 1-hydroxy-6',6'-dimethyl-2'-oxospiro[1,3-dihydroindene-2,3'-azepane]-5-carboxylate?
The InChIKey is XXGNTBUPQODDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c1-17(2)6-7-18(16(22)19-10-17)9-12-8-11(15(21)23-3)4-5-13(12)14(18)20/h4-5,8,14,20H,6-7,9-10H2,1-3H3,(H,19,22).
What are the key properties of methyl 1-hydroxy-6',6'-dimethyl-2'-oxospiro[1,3-dihydroindene-2,3'-azepane]-5-carboxylate?
methyl 1-hydroxy-6',6'-dimethyl-2'-oxospiro[1,3-dihydroindene-2,3'-azepane]-5-carboxylate has a molecular weight of 317.38 g/mol, XLogP of 1.99, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-hydroxy-6',6'-dimethyl-2'-oxospiro[1,3-dihydroindene-2,3'-azepane]-5-carboxylate is sourced from PubChem (CID 170119909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).