methyl (1S,2R)-1-[benzyl-[(1R)-1-phenylethyl]amino]-5-fluoro-2,3-dihydro-1H-indene-2-carboxylate

C26H26FNO2 — CID 90089927

IUPACmethyl (1S,2R)-1-[benzyl-[(1R)-1-phenylethyl]amino]-5-fluoro-2,3-dihydro-1H-indene-2-carboxylate
SMILESCOC(=O)[C@@H]1Cc2cc(F)ccc2[C@H]1N(Cc1ccccc1)[C@H](C)c1ccccc1
InChIInChI=1S/C26H26FNO2/c1-18(20-11-7-4-8-12-20)28(17-19-9-5-3-6-10-19)25-23-14-13-22(27)15-21(23)16-24(25)26(29)30-2/h3-15,18,24-25H,16-17H2,1-2H3/t18-,24-,25-/m1/s1
InChIKeySCMYTIPZOXWKEJ-ZYKLXPEUSA-N
MW403.50 g/mol
LogP5.48
Rot. Bonds6

About methyl (1S,2R)-1-[benzyl-[(1R)-1-phenylethyl]amino]-5-fluoro-2,3-dihydro-1H-indene-2-carboxylate

methyl (1S,2R)-1-[benzyl-[(1R)-1-phenylethyl]amino]-5-fluoro-2,3-dihydro-1H-indene-2-carboxylate (PubChem CID 90089927) has the molecular formula C26H26FNO2 and a molecular weight of 403.50 g/mol. Its IUPAC name is methyl (1S,2R)-1-[benzyl-[(1R)-1-phenylethyl]amino]-5-fluoro-2,3-dihydro-1H-indene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R)-1-[benzyl-[(1R)-1-phenylethyl]amino]-5-fluoro-2,3-dihydro-1H-indene-2-carboxylate
PubChem CID90089927
Molecular FormulaC26H26FNO2
Molecular Weight403.50 g/mol
Exact Mass403.19
IUPAC Namemethyl (1S,2R)-1-[benzyl-[(1R)-1-phenylethyl]amino]-5-fluoro-2,3-dihydro-1H-indene-2-carboxylate
SMILESCOC(=O)[C@@H]1Cc2cc(F)ccc2[C@H]1N(Cc1ccccc1)[C@H](C)c1ccccc1
InChIInChI=1S/C26H26FNO2/c1-18(20-11-7-4-8-12-20)28(17-19-9-5-3-6-10-19)25-23-14-13-22(27)15-21(23)16-24(25)26(29)30-2/h3-15,18,24-25H,16-17H2,1-2H3/t18-,24-,25-/m1/s1
InChIKeySCMYTIPZOXWKEJ-ZYKLXPEUSA-N
XLogP5.48
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.50
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R)-1-[benzyl-[(1R)-1-phenylethyl]amino]-5-fluoro-2,3-dihydro-1H-indene-2-carboxylate?
The IUPAC name of methyl (1S,2R)-1-[benzyl-[(1R)-1-phenylethyl]amino]-5-fluoro-2,3-dihydro-1H-indene-2-carboxylate (CID 90089927) is methyl (1S,2R)-1-[benzyl-[(1R)-1-phenylethyl]amino]-5-fluoro-2,3-dihydro-1H-indene-2-carboxylate.
What is the SMILES notation for methyl (1S,2R)-1-[benzyl-[(1R)-1-phenylethyl]amino]-5-fluoro-2,3-dihydro-1H-indene-2-carboxylate?
The canonical SMILES for methyl (1S,2R)-1-[benzyl-[(1R)-1-phenylethyl]amino]-5-fluoro-2,3-dihydro-1H-indene-2-carboxylate is COC(=O)[C@@H]1Cc2cc(F)ccc2[C@H]1N(Cc1ccccc1)[C@H](C)c1ccccc1.
What is the InChIKey of methyl (1S,2R)-1-[benzyl-[(1R)-1-phenylethyl]amino]-5-fluoro-2,3-dihydro-1H-indene-2-carboxylate?
The InChIKey is SCMYTIPZOXWKEJ-ZYKLXPEUSA-N. The full InChI is InChI=1S/C26H26FNO2/c1-18(20-11-7-4-8-12-20)28(17-19-9-5-3-6-10-19)25-23-14-13-22(27)15-21(23)16-24(25)26(29)30-2/h3-15,18,24-25H,16-17H2,1-2H3/t18-,24-,25-/m1/s1.
What are the key properties of methyl (1S,2R)-1-[benzyl-[(1R)-1-phenylethyl]amino]-5-fluoro-2,3-dihydro-1H-indene-2-carboxylate?
methyl (1S,2R)-1-[benzyl-[(1R)-1-phenylethyl]amino]-5-fluoro-2,3-dihydro-1H-indene-2-carboxylate has a molecular weight of 403.50 g/mol, XLogP of 5.48, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R)-1-[benzyl-[(1R)-1-phenylethyl]amino]-5-fluoro-2,3-dihydro-1H-indene-2-carboxylate is sourced from PubChem (CID 90089927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).