[(1S)-1-(3-fluorophenyl)ethyl] 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxylate

C23H26FNO4S — CID 94870749

IUPAC[(1S)-1-(3-fluorophenyl)ethyl] 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxylate
SMILESC[C@H](OC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)c1cccc(F)c1
InChIInChI=1S/C23H26FNO4S/c1-16(19-5-3-7-21(24)14-19)29-23(26)18-10-12-25(13-11-18)30(27,28)22-9-8-17-4-2-6-20(17)15-22/h3,5,7-9,14-16,18H,2,4,6,10-13H2,1H3/t16-/m0/s1
InChIKeyFFCCSELUTCGPIC-INIZCTEOSA-N
MW431.53 g/mol
LogP4.02
Rot. Bonds5

About [(1S)-1-(3-fluorophenyl)ethyl] 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxylate

[(1S)-1-(3-fluorophenyl)ethyl] 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxylate (PubChem CID 94870749) has the molecular formula C23H26FNO4S and a molecular weight of 431.53 g/mol. Its IUPAC name is [(1S)-1-(3-fluorophenyl)ethyl] 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[(1S)-1-(3-fluorophenyl)ethyl] 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxylate
PubChem CID94870749
Molecular FormulaC23H26FNO4S
Molecular Weight431.53 g/mol
Exact Mass431.16
IUPAC Name[(1S)-1-(3-fluorophenyl)ethyl] 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxylate
SMILESC[C@H](OC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)c1cccc(F)c1
InChIInChI=1S/C23H26FNO4S/c1-16(19-5-3-7-21(24)14-19)29-23(26)18-10-12-25(13-11-18)30(27,28)22-9-8-17-4-2-6-20(17)15-22/h3,5,7-9,14-16,18H,2,4,6,10-13H2,1H3/t16-/m0/s1
InChIKeyFFCCSELUTCGPIC-INIZCTEOSA-N
XLogP4.02
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxylate
CID 55422765
(3,5-dimethylphenyl) 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxylate
CID 18274396
[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 17407991
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-methylsulfonylpiperidine-4-carboxamide
CID 146154894
(2-chlorophenyl)methyl 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxylate
CID 46809181
N-(2,5-difluorophenyl)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxamide
CID 30854662
(2S)-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-N-(3-fluorophenyl)propanamide
CID 25489352
azepan-1-yl-[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidin-4-yl]methanone
CID 30855869
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-hydroxypiperidine-4-carboxamide
CID 25358979
[2-[benzyl(methyl)amino]-2-oxoethyl] 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxylate
CID 46809002
ethyl (3R)-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)pyrrolidine-3-carboxylate
CID 167880370
N-[(1R)-2-amino-2-oxo-1-phenylethyl]-1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxamide
CID 42378517

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(3-fluorophenyl)ethyl] 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxylate?
The IUPAC name of [(1S)-1-(3-fluorophenyl)ethyl] 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxylate (CID 94870749) is [(1S)-1-(3-fluorophenyl)ethyl] 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxylate.
What is the SMILES notation for [(1S)-1-(3-fluorophenyl)ethyl] 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxylate?
The canonical SMILES for [(1S)-1-(3-fluorophenyl)ethyl] 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxylate is C[C@H](OC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)c1cccc(F)c1.
What is the InChIKey of [(1S)-1-(3-fluorophenyl)ethyl] 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxylate?
The InChIKey is FFCCSELUTCGPIC-INIZCTEOSA-N. The full InChI is InChI=1S/C23H26FNO4S/c1-16(19-5-3-7-21(24)14-19)29-23(26)18-10-12-25(13-11-18)30(27,28)22-9-8-17-4-2-6-20(17)15-22/h3,5,7-9,14-16,18H,2,4,6,10-13H2,1H3/t16-/m0/s1.
What are the key properties of [(1S)-1-(3-fluorophenyl)ethyl] 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxylate?
[(1S)-1-(3-fluorophenyl)ethyl] 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxylate has a molecular weight of 431.53 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(3-fluorophenyl)ethyl] 1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carboxylate is sourced from PubChem (CID 94870749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).