tert-butyl 1-[5-[(4-methylphenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate;ethane

C27H37NO3 — CID 168922235

IUPACtert-butyl 1-[5-[(4-methylphenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate;ethane
SMILESCC.Cc1ccc(COc2ccc3c(c2)CCC3N2CC(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C25H31NO3.C2H6/c1-17-5-7-18(8-6-17)16-28-21-10-11-22-19(13-21)9-12-23(22)26-14-20(15-26)24(27)29-25(2,3)4;1-2/h5-8,10-11,13,20,23H,9,12,14-16H2,1-4H3;1-2H3
InChIKeyWELHLRJDJFHQKG-UHFFFAOYSA-N
MW423.60 g/mol
LogP5.86
Rot. Bonds5

About tert-butyl 1-[5-[(4-methylphenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate;ethane

tert-butyl 1-[5-[(4-methylphenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate;ethane (PubChem CID 168922235) has the molecular formula C27H37NO3 and a molecular weight of 423.60 g/mol. Its IUPAC name is tert-butyl 1-[5-[(4-methylphenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 1-[5-[(4-methylphenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate;ethane
PubChem CID168922235
Molecular FormulaC27H37NO3
Molecular Weight423.60 g/mol
Exact Mass423.28
IUPAC Nametert-butyl 1-[5-[(4-methylphenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate;ethane
SMILESCC.Cc1ccc(COc2ccc3c(c2)CCC3N2CC(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C25H31NO3.C2H6/c1-17-5-7-18(8-6-17)16-28-21-10-11-22-19(13-21)9-12-23(22)26-14-20(15-26)24(27)29-25(2,3)4;1-2/h5-8,10-11,13,20,23H,9,12,14-16H2,1-4H3;1-2H3
InChIKeyWELHLRJDJFHQKG-UHFFFAOYSA-N
XLogP5.86
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.60
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 1-[5-[(4-methylphenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate;ethane with MolForge

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Related Compounds

tert-butyl 1-[5-[(3-iodophenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate
CID 168922259
methyl 1-[5-[[4-cyclopropyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate
CID 168922352
1-[5-[(2-fluoro-4-methylphenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylic acid
CID 168922250
tert-butyl 1-acetyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 22888481
4-[(1-hydroxy-2,3-dihydro-1H-inden-5-yl)oxymethyl]benzoic acid
CID 107684568
2-O-tert-butyl 1-O-methyl (1R)-6-[(3-ethynylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 59457898
4-[(1-amino-2,3-dihydro-1H-inden-5-yl)oxymethyl]benzoic acid
CID 107683179
2-[1-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)azetidin-3-yl]acetic acid
CID 65069242
5-[(4-hydroxyphenyl)methoxy]-2,3-dihydro-1H-inden-1-ol
CID 107684857
2-O-tert-butyl 1-O-methyl (1R)-6-[(2-chlorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(3-chlorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2,6-dichlorophenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2-fluoro-3-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(2-fluoro-4-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate;2-O-tert-butyl 1-O-methyl (1R)-6-[(4-methylphenyl)methoxy]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 158369870
ethyl 1-[(1S)-5-[2-chloro-3-[2-chloro-3-[(1S)-1-(3-ethoxycarbonylazetidin-1-yl)-2,3-dihydro-1H-inden-5-yl]phenyl]phenyl]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate
CID 166561802
tert-butyl 2-[4-[(1R,2S)-2-phenyl-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]acetate
CID 167478416

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[5-[(4-methylphenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate;ethane?
The IUPAC name of tert-butyl 1-[5-[(4-methylphenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate;ethane (CID 168922235) is tert-butyl 1-[5-[(4-methylphenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate;ethane.
What is the SMILES notation for tert-butyl 1-[5-[(4-methylphenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate;ethane?
The canonical SMILES for tert-butyl 1-[5-[(4-methylphenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate;ethane is CC.Cc1ccc(COc2ccc3c(c2)CCC3N2CC(C(=O)OC(C)(C)C)C2)cc1.
What is the InChIKey of tert-butyl 1-[5-[(4-methylphenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate;ethane?
The InChIKey is WELHLRJDJFHQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO3.C2H6/c1-17-5-7-18(8-6-17)16-28-21-10-11-22-19(13-21)9-12-23(22)26-14-20(15-26)24(27)29-25(2,3)4;1-2/h5-8,10-11,13,20,23H,9,12,14-16H2,1-4H3;1-2H3.
What are the key properties of tert-butyl 1-[5-[(4-methylphenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate;ethane?
tert-butyl 1-[5-[(4-methylphenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate;ethane has a molecular weight of 423.60 g/mol, XLogP of 5.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[5-[(4-methylphenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]azetidine-3-carboxylate;ethane is sourced from PubChem (CID 168922235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).