ethyl (2'S,3R,4'S,5'S)-2'-ethyl-5-fluoro-5'-methyl-2-oxospiro[1H-indole-3,3'-oxane]-4'-carboxylate

C18H22FNO4 — CID 132561540

IUPACethyl (2'S,3R,4'S,5'S)-2'-ethyl-5-fluoro-5'-methyl-2-oxospiro[1H-indole-3,3'-oxane]-4'-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](C)CO[C@@H](CC)[C@@]12C(=O)Nc1ccc(F)cc12
InChIInChI=1S/C18H22FNO4/c1-4-14-18(15(10(3)9-24-14)16(21)23-5-2)12-8-11(19)6-7-13(12)20-17(18)22/h6-8,10,14-15H,4-5,9H2,1-3H3,(H,20,22)/t10-,14+,15-,18-/m1/s1
InChIKeyPSDSZIKVJAEJIA-INVHHSRLSA-N
MW335.38 g/mol
LogP2.64
Rot. Bonds3

About ethyl (2'S,3R,4'S,5'S)-2'-ethyl-5-fluoro-5'-methyl-2-oxospiro[1H-indole-3,3'-oxane]-4'-carboxylate

ethyl (2'S,3R,4'S,5'S)-2'-ethyl-5-fluoro-5'-methyl-2-oxospiro[1H-indole-3,3'-oxane]-4'-carboxylate (PubChem CID 132561540) has the molecular formula C18H22FNO4 and a molecular weight of 335.38 g/mol. Its IUPAC name is ethyl (2'S,3R,4'S,5'S)-2'-ethyl-5-fluoro-5'-methyl-2-oxospiro[1H-indole-3,3'-oxane]-4'-carboxylate.

Molecular Properties

Compound Nameethyl (2'S,3R,4'S,5'S)-2'-ethyl-5-fluoro-5'-methyl-2-oxospiro[1H-indole-3,3'-oxane]-4'-carboxylate
PubChem CID132561540
Molecular FormulaC18H22FNO4
Molecular Weight335.38 g/mol
Exact Mass335.15
IUPAC Nameethyl (2'S,3R,4'S,5'S)-2'-ethyl-5-fluoro-5'-methyl-2-oxospiro[1H-indole-3,3'-oxane]-4'-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](C)CO[C@@H](CC)[C@@]12C(=O)Nc1ccc(F)cc12
InChIInChI=1S/C18H22FNO4/c1-4-14-18(15(10(3)9-24-14)16(21)23-5-2)12-8-11(19)6-7-13(12)20-17(18)22/h6-8,10,14-15H,4-5,9H2,1-3H3,(H,20,22)/t10-,14+,15-,18-/m1/s1
InChIKeyPSDSZIKVJAEJIA-INVHHSRLSA-N
XLogP2.64
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl (2'S,3R,4'S,5'S)-2'-ethyl-5-fluoro-5'-methyl-2-oxospiro[1H-indole-3,3'-oxane]-4'-carboxylate with MolForge

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Related Compounds

ethyl (1S,2S)-2'-oxospiro[cyclopropane-2,3'-indoline]-1-carboxylate
CID 15956407
7,7-Dimethyl-N-(2-methylphenyl)-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide
CID 2928411
ethyl (1S,2S)-5'-fluoro-2'-oxo-spiro[cyclopropane-2,3'-indoline]-1-carboxylate
CID 15956408
ethyl (1S,2S)-5'-iodo-2'-oxo-spiro[cyclopropane-2,3'-indoline]-1-carboxylate
CID 15956410
ethyl (1S,2S)-2'-oxo-5'-phenyl-spiro[cyclopropane-2,3'-indoline]-1-carboxylate
CID 15956424
Ethyl 3-benzyl-2-oxo-3-indolinecarboxylate
CID 16210738
ethyl (1S,2S)-5'-methyl-2'-oxo-spiro[cyclopropane-2,3'-indoline]-1-carboxylate
CID 15956412
1H-Indole-3-acetic acid, 2,3-dihydro-2-oxo-, methyl ester
CID 11287197
(1R,2S,4S,7Z,8R,9S)-7-ethylidene-5-methylspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-1H-indole]-2'-one
CID 101606433
ethyl (1'R,3'R)-3'-benzoyl-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate
CID 122193089
ethyl (1'S,3'S)-3'-benzoyl-2-oxospiro[1H-indole-3,2'-cyclopropane]-1'-carboxylate
CID 122194579
ethyl (1S,2S)-2'-oxo-5'-vinyl-spiro[cyclopropane-2,3'-indoline]-1-carboxylate
CID 15956423

Frequently Asked Questions

What is the IUPAC name of ethyl (2'S,3R,4'S,5'S)-2'-ethyl-5-fluoro-5'-methyl-2-oxospiro[1H-indole-3,3'-oxane]-4'-carboxylate?
The IUPAC name of ethyl (2'S,3R,4'S,5'S)-2'-ethyl-5-fluoro-5'-methyl-2-oxospiro[1H-indole-3,3'-oxane]-4'-carboxylate (CID 132561540) is ethyl (2'S,3R,4'S,5'S)-2'-ethyl-5-fluoro-5'-methyl-2-oxospiro[1H-indole-3,3'-oxane]-4'-carboxylate.
What is the SMILES notation for ethyl (2'S,3R,4'S,5'S)-2'-ethyl-5-fluoro-5'-methyl-2-oxospiro[1H-indole-3,3'-oxane]-4'-carboxylate?
The canonical SMILES for ethyl (2'S,3R,4'S,5'S)-2'-ethyl-5-fluoro-5'-methyl-2-oxospiro[1H-indole-3,3'-oxane]-4'-carboxylate is CCOC(=O)[C@H]1[C@H](C)CO[C@@H](CC)[C@@]12C(=O)Nc1ccc(F)cc12.
What is the InChIKey of ethyl (2'S,3R,4'S,5'S)-2'-ethyl-5-fluoro-5'-methyl-2-oxospiro[1H-indole-3,3'-oxane]-4'-carboxylate?
The InChIKey is PSDSZIKVJAEJIA-INVHHSRLSA-N. The full InChI is InChI=1S/C18H22FNO4/c1-4-14-18(15(10(3)9-24-14)16(21)23-5-2)12-8-11(19)6-7-13(12)20-17(18)22/h6-8,10,14-15H,4-5,9H2,1-3H3,(H,20,22)/t10-,14+,15-,18-/m1/s1.
What are the key properties of ethyl (2'S,3R,4'S,5'S)-2'-ethyl-5-fluoro-5'-methyl-2-oxospiro[1H-indole-3,3'-oxane]-4'-carboxylate?
ethyl (2'S,3R,4'S,5'S)-2'-ethyl-5-fluoro-5'-methyl-2-oxospiro[1H-indole-3,3'-oxane]-4'-carboxylate has a molecular weight of 335.38 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2'S,3R,4'S,5'S)-2'-ethyl-5-fluoro-5'-methyl-2-oxospiro[1H-indole-3,3'-oxane]-4'-carboxylate is sourced from PubChem (CID 132561540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).