methyl (2R)-3-(6-fluoro-2,3-dihydro-1H-inden-5-yl)-2-[(3R)-3-methylcyclodecyl]propanoate

C24H35FO2 — CID 134591242

IUPACmethyl (2R)-3-(6-fluoro-2,3-dihydro-1H-inden-5-yl)-2-[(3R)-3-methylcyclodecyl]propanoate
SMILESCOC(=O)[C@H](Cc1cc2c(cc1F)CCC2)C1CCCCCCC[C@@H](C)C1
InChIInChI=1S/C24H35FO2/c1-17-9-6-4-3-5-7-10-20(13-17)22(24(26)27-2)15-21-14-18-11-8-12-19(18)16-23(21)25/h14,16-17,20,22H,3-13,15H2,1-2H3/t17-,20?,22-/m1/s1
InChIKeyNTLJFJVERYCKJP-IOVLZCAISA-N
MW374.54 g/mol
LogP6.03
Rot. Bonds4

About methyl (2R)-3-(6-fluoro-2,3-dihydro-1H-inden-5-yl)-2-[(3R)-3-methylcyclodecyl]propanoate

methyl (2R)-3-(6-fluoro-2,3-dihydro-1H-inden-5-yl)-2-[(3R)-3-methylcyclodecyl]propanoate (PubChem CID 134591242) has the molecular formula C24H35FO2 and a molecular weight of 374.54 g/mol. Its IUPAC name is methyl (2R)-3-(6-fluoro-2,3-dihydro-1H-inden-5-yl)-2-[(3R)-3-methylcyclodecyl]propanoate.

Molecular Properties

Compound Namemethyl (2R)-3-(6-fluoro-2,3-dihydro-1H-inden-5-yl)-2-[(3R)-3-methylcyclodecyl]propanoate
PubChem CID134591242
Molecular FormulaC24H35FO2
Molecular Weight374.54 g/mol
Exact Mass374.26
IUPAC Namemethyl (2R)-3-(6-fluoro-2,3-dihydro-1H-inden-5-yl)-2-[(3R)-3-methylcyclodecyl]propanoate
SMILESCOC(=O)[C@H](Cc1cc2c(cc1F)CCC2)C1CCCCCCC[C@@H](C)C1
InChIInChI=1S/C24H35FO2/c1-17-9-6-4-3-5-7-10-20(13-17)22(24(26)27-2)15-21-14-18-11-8-12-19(18)16-23(21)25/h14,16-17,20,22H,3-13,15H2,1-2H3/t17-,20?,22-/m1/s1
InChIKeyNTLJFJVERYCKJP-IOVLZCAISA-N
XLogP6.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.54
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-(6-fluoro-2,3-dihydro-1H-inden-5-yl)-2-[(3R)-3-methylcyclodecyl]propanoate?
The IUPAC name of methyl (2R)-3-(6-fluoro-2,3-dihydro-1H-inden-5-yl)-2-[(3R)-3-methylcyclodecyl]propanoate (CID 134591242) is methyl (2R)-3-(6-fluoro-2,3-dihydro-1H-inden-5-yl)-2-[(3R)-3-methylcyclodecyl]propanoate.
What is the SMILES notation for methyl (2R)-3-(6-fluoro-2,3-dihydro-1H-inden-5-yl)-2-[(3R)-3-methylcyclodecyl]propanoate?
The canonical SMILES for methyl (2R)-3-(6-fluoro-2,3-dihydro-1H-inden-5-yl)-2-[(3R)-3-methylcyclodecyl]propanoate is COC(=O)[C@H](Cc1cc2c(cc1F)CCC2)C1CCCCCCC[C@@H](C)C1.
What is the InChIKey of methyl (2R)-3-(6-fluoro-2,3-dihydro-1H-inden-5-yl)-2-[(3R)-3-methylcyclodecyl]propanoate?
The InChIKey is NTLJFJVERYCKJP-IOVLZCAISA-N. The full InChI is InChI=1S/C24H35FO2/c1-17-9-6-4-3-5-7-10-20(13-17)22(24(26)27-2)15-21-14-18-11-8-12-19(18)16-23(21)25/h14,16-17,20,22H,3-13,15H2,1-2H3/t17-,20?,22-/m1/s1.
What are the key properties of methyl (2R)-3-(6-fluoro-2,3-dihydro-1H-inden-5-yl)-2-[(3R)-3-methylcyclodecyl]propanoate?
methyl (2R)-3-(6-fluoro-2,3-dihydro-1H-inden-5-yl)-2-[(3R)-3-methylcyclodecyl]propanoate has a molecular weight of 374.54 g/mol, XLogP of 6.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-(6-fluoro-2,3-dihydro-1H-inden-5-yl)-2-[(3R)-3-methylcyclodecyl]propanoate is sourced from PubChem (CID 134591242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).