4-O-tert-butyl 1-O-methyl (2R)-2-[(6-fluoro-2,3-dihydro-1H-inden-5-yl)methyl]butanedioate

C19H25FO4 — CID 159416529

IUPAC4-O-tert-butyl 1-O-methyl (2R)-2-[(6-fluoro-2,3-dihydro-1H-inden-5-yl)methyl]butanedioate
SMILESCOC(=O)[C@@H](CC(=O)OC(C)(C)C)Cc1cc2c(cc1F)CCC2
InChIInChI=1S/C19H25FO4/c1-19(2,3)24-17(21)11-15(18(22)23-4)9-14-8-12-6-5-7-13(12)10-16(14)20/h8,10,15H,5-7,9,11H2,1-4H3/t15-/m1/s1
InChIKeyLPFQBRMEMIHVII-OAHLLOKOSA-N
MW336.40 g/mol
LogP3.38
Rot. Bonds5

About 4-O-tert-butyl 1-O-methyl (2R)-2-[(6-fluoro-2,3-dihydro-1H-inden-5-yl)methyl]butanedioate

4-O-tert-butyl 1-O-methyl (2R)-2-[(6-fluoro-2,3-dihydro-1H-inden-5-yl)methyl]butanedioate (PubChem CID 159416529) has the molecular formula C19H25FO4 and a molecular weight of 336.40 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-methyl (2R)-2-[(6-fluoro-2,3-dihydro-1H-inden-5-yl)methyl]butanedioate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-methyl (2R)-2-[(6-fluoro-2,3-dihydro-1H-inden-5-yl)methyl]butanedioate
PubChem CID159416529
Molecular FormulaC19H25FO4
Molecular Weight336.40 g/mol
Exact Mass336.17
IUPAC Name4-O-tert-butyl 1-O-methyl (2R)-2-[(6-fluoro-2,3-dihydro-1H-inden-5-yl)methyl]butanedioate
SMILESCOC(=O)[C@@H](CC(=O)OC(C)(C)C)Cc1cc2c(cc1F)CCC2
InChIInChI=1S/C19H25FO4/c1-19(2,3)24-17(21)11-15(18(22)23-4)9-14-8-12-6-5-7-13(12)10-16(14)20/h8,10,15H,5-7,9,11H2,1-4H3/t15-/m1/s1
InChIKeyLPFQBRMEMIHVII-OAHLLOKOSA-N
XLogP3.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-methyl (2R)-2-[(6-fluoro-2,3-dihydro-1H-inden-5-yl)methyl]butanedioate?
The IUPAC name of 4-O-tert-butyl 1-O-methyl (2R)-2-[(6-fluoro-2,3-dihydro-1H-inden-5-yl)methyl]butanedioate (CID 159416529) is 4-O-tert-butyl 1-O-methyl (2R)-2-[(6-fluoro-2,3-dihydro-1H-inden-5-yl)methyl]butanedioate.
What is the SMILES notation for 4-O-tert-butyl 1-O-methyl (2R)-2-[(6-fluoro-2,3-dihydro-1H-inden-5-yl)methyl]butanedioate?
The canonical SMILES for 4-O-tert-butyl 1-O-methyl (2R)-2-[(6-fluoro-2,3-dihydro-1H-inden-5-yl)methyl]butanedioate is COC(=O)[C@@H](CC(=O)OC(C)(C)C)Cc1cc2c(cc1F)CCC2.
What is the InChIKey of 4-O-tert-butyl 1-O-methyl (2R)-2-[(6-fluoro-2,3-dihydro-1H-inden-5-yl)methyl]butanedioate?
The InChIKey is LPFQBRMEMIHVII-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H25FO4/c1-19(2,3)24-17(21)11-15(18(22)23-4)9-14-8-12-6-5-7-13(12)10-16(14)20/h8,10,15H,5-7,9,11H2,1-4H3/t15-/m1/s1.
What are the key properties of 4-O-tert-butyl 1-O-methyl (2R)-2-[(6-fluoro-2,3-dihydro-1H-inden-5-yl)methyl]butanedioate?
4-O-tert-butyl 1-O-methyl (2R)-2-[(6-fluoro-2,3-dihydro-1H-inden-5-yl)methyl]butanedioate has a molecular weight of 336.40 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-methyl (2R)-2-[(6-fluoro-2,3-dihydro-1H-inden-5-yl)methyl]butanedioate is sourced from PubChem (CID 159416529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).