methyl 1-[5-[1-(2-fluorophenyl)azetidin-3-yl]-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylate

C25H29FN2O2 — CID 166534787

IUPACmethyl 1-[5-[1-(2-fluorophenyl)azetidin-3-yl]-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C2CCc3cc(C4CN(c5ccccc5F)C4)ccc32)CC1
InChIInChI=1S/C25H29FN2O2/c1-30-25(29)17-10-12-27(13-11-17)23-9-7-19-14-18(6-8-21(19)23)20-15-28(16-20)24-5-3-2-4-22(24)26/h2-6,8,14,17,20,23H,7,9-13,15-16H2,1H3
InChIKeyXTTVZXXKESTWBG-UHFFFAOYSA-N
MW408.52 g/mol
LogP4.30
Rot. Bonds4

About methyl 1-[5-[1-(2-fluorophenyl)azetidin-3-yl]-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylate

methyl 1-[5-[1-(2-fluorophenyl)azetidin-3-yl]-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylate (PubChem CID 166534787) has the molecular formula C25H29FN2O2 and a molecular weight of 408.52 g/mol. Its IUPAC name is methyl 1-[5-[1-(2-fluorophenyl)azetidin-3-yl]-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[5-[1-(2-fluorophenyl)azetidin-3-yl]-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylate
PubChem CID166534787
Molecular FormulaC25H29FN2O2
Molecular Weight408.52 g/mol
Exact Mass408.22
IUPAC Namemethyl 1-[5-[1-(2-fluorophenyl)azetidin-3-yl]-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C2CCc3cc(C4CN(c5ccccc5F)C4)ccc32)CC1
InChIInChI=1S/C25H29FN2O2/c1-30-25(29)17-10-12-27(13-11-17)23-9-7-19-14-18(6-8-21(19)23)20-15-28(16-20)24-5-3-2-4-22(24)26/h2-6,8,14,17,20,23H,7,9-13,15-16H2,1H3
InChIKeyXTTVZXXKESTWBG-UHFFFAOYSA-N
XLogP4.30
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 1-[5-[1-(2-fluorophenyl)azetidin-3-yl]-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylate with MolForge

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Related Compounds

methyl 1-(2-fluorophenyl)piperidine-4-carboxylate
CID 117028042
methyl 1-[5-[1-(3-fluorophenyl)ethyl]-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylate
CID 175582643
methyl (3S)-1-(5-bromo-2,3-dihydro-1H-inden-1-yl)pyrrolidine-3-carboxylate
CID 164560750
methyl 1-[5-(3,5-dimethoxyphenyl)-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylate
CID 164560608
methyl (3R)-1-[5-(3-chloro-4-cyclopropylphenyl)-2,3-dihydro-1H-inden-1-yl]pyrrolidine-3-carboxylate
CID 164560724
methyl 1-[[4-[3-(2,6-dichlorophenyl)azetidin-1-yl]-3-fluorophenyl]methyl]piperidine-4-carboxylate
CID 166534584
methyl (3R)-1-[(1R)-5-[2-(3-fluorophenyl)ethynyl]-2,3-dihydro-1H-inden-1-yl]piperidine-3-carboxylate
CID 175755589
1-[5-[1-(2,6-dichlorophenyl)azetidin-3-yl]-7-methyl-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylic acid
CID 166534598
methyl 1-[[2-cyclopropyl-4-[1-(2,6-dichlorophenyl)azetidin-3-yl]phenyl]methyl]piperidine-4-carboxylate
CID 166534542
methyl 1-[5-(3-chloro-4-cyclopropylphenyl)-2,3-dihydro-1H-inden-1-yl]piperidine-3-carboxylate
CID 164560717
methyl 1-[[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]-2-fluoro-6-methylphenyl]methyl]piperidine-4-carboxylate
CID 166534841
methyl 1-[2-[4-[1-(2,6-dichlorophenyl)azetidin-3-yl]phenyl]propan-2-yl]piperidine-4-carboxylate
CID 166534830

Frequently Asked Questions

What is the IUPAC name of methyl 1-[5-[1-(2-fluorophenyl)azetidin-3-yl]-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[5-[1-(2-fluorophenyl)azetidin-3-yl]-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylate (CID 166534787) is methyl 1-[5-[1-(2-fluorophenyl)azetidin-3-yl]-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[5-[1-(2-fluorophenyl)azetidin-3-yl]-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[5-[1-(2-fluorophenyl)azetidin-3-yl]-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylate is COC(=O)C1CCN(C2CCc3cc(C4CN(c5ccccc5F)C4)ccc32)CC1.
What is the InChIKey of methyl 1-[5-[1-(2-fluorophenyl)azetidin-3-yl]-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylate?
The InChIKey is XTTVZXXKESTWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN2O2/c1-30-25(29)17-10-12-27(13-11-17)23-9-7-19-14-18(6-8-21(19)23)20-15-28(16-20)24-5-3-2-4-22(24)26/h2-6,8,14,17,20,23H,7,9-13,15-16H2,1H3.
What are the key properties of methyl 1-[5-[1-(2-fluorophenyl)azetidin-3-yl]-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylate?
methyl 1-[5-[1-(2-fluorophenyl)azetidin-3-yl]-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylate has a molecular weight of 408.52 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[5-[1-(2-fluorophenyl)azetidin-3-yl]-2,3-dihydro-1H-inden-1-yl]piperidine-4-carboxylate is sourced from PubChem (CID 166534787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).