tert-butyl 4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluorobenzoate

C31H34FNO3 — CID 86703779

IUPACtert-butyl 4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluorobenzoate
SMILESCC(C)(C)OC(=O)c1cc(C2CC2)c(OCC2CN(C(c3ccccc3)c3ccccc3)C2)cc1F
InChIInChI=1S/C31H34FNO3/c1-31(2,3)36-30(34)26-16-25(22-14-15-22)28(17-27(26)32)35-20-21-18-33(19-21)29(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-13,16-17,21-22,29H,14-15,18-20H2,1-3H3
InChIKeyWIFDYUJWJSXECH-UHFFFAOYSA-N
MW487.62 g/mol
LogP6.76
Rot. Bonds8

About tert-butyl 4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluorobenzoate

tert-butyl 4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluorobenzoate (PubChem CID 86703779) has the molecular formula C31H34FNO3 and a molecular weight of 487.62 g/mol. Its IUPAC name is tert-butyl 4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluorobenzoate.

Molecular Properties

Compound Nametert-butyl 4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluorobenzoate
PubChem CID86703779
Molecular FormulaC31H34FNO3
Molecular Weight487.62 g/mol
Exact Mass487.25
IUPAC Nametert-butyl 4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluorobenzoate
SMILESCC(C)(C)OC(=O)c1cc(C2CC2)c(OCC2CN(C(c3ccccc3)c3ccccc3)C2)cc1F
InChIInChI=1S/C31H34FNO3/c1-31(2,3)36-30(34)26-16-25(22-14-15-22)28(17-27(26)32)35-20-21-18-33(19-21)29(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-13,16-17,21-22,29H,14-15,18-20H2,1-3H3
InChIKeyWIFDYUJWJSXECH-UHFFFAOYSA-N
XLogP6.76
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.62
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-cyclopropyl-2-fluoro-4-[[1-[(R)-phenyl(pyridin-3-yl)methyl]azetidin-3-yl]methoxy]phenyl]ethanone
CID 144850413
4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-N-ethylsulfonyl-2-fluorobenzamide
CID 86703781
5-cyclopropyl-2-fluoro-4-[[1-[(S)-(4-fluorophenyl)-phenylmethyl]azetidin-3-yl]methoxy]-N-methylsulfonylbenzamide
CID 118111117
1-[5-cyclopropyl-2-fluoro-4-[[1-[(R)-phenyl(pyridin-3-yl)methyl]azetidin-3-yl]methoxy]phenyl]ethanone;ethane;molecular hydrogen
CID 144850412
4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluorobenzamide;molecular hydrogen;3,3,3-trifluoropropane-1-thiol;dihydrate
CID 144850145
4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluoro-N-(2-methoxyethylsulfonyl)benzamide
CID 118120319
4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluoro-N-(3,3,3-trifluoropropylsulfanyl)benzamide
CID 144850807
5-cyclopropyl-2-fluoro-N-methylsulfinyl-4-[[1-[(S)-phenyl(pyridin-4-yl)methyl]azetidin-3-yl]methoxy]benzamide
CID 118120629
benzyl (2R,5R)-5-[[2-cyclopropyl-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]methyl]-2-methylpiperidine-1-carboxylate
CID 118120704
methyl 5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]piperidin-4-yl]methoxy]-2-fluorobenzoate
CID 118110472
5-cyclopropyl-2-fluoro-4-[[1-[(S)-(2-fluorophenyl)-phenylmethyl]azetidin-3-yl]methoxy]-N-methylsulfonylbenzamide
CID 118111227
tert-butyl 4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]-5-cyclopropyl-2-fluorobenzoate
CID 90015935

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluorobenzoate?
The IUPAC name of tert-butyl 4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluorobenzoate (CID 86703779) is tert-butyl 4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluorobenzoate.
What is the SMILES notation for tert-butyl 4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluorobenzoate?
The canonical SMILES for tert-butyl 4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluorobenzoate is CC(C)(C)OC(=O)c1cc(C2CC2)c(OCC2CN(C(c3ccccc3)c3ccccc3)C2)cc1F.
What is the InChIKey of tert-butyl 4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluorobenzoate?
The InChIKey is WIFDYUJWJSXECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FNO3/c1-31(2,3)36-30(34)26-16-25(22-14-15-22)28(17-27(26)32)35-20-21-18-33(19-21)29(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-13,16-17,21-22,29H,14-15,18-20H2,1-3H3.
What are the key properties of tert-butyl 4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluorobenzoate?
tert-butyl 4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluorobenzoate has a molecular weight of 487.62 g/mol, XLogP of 6.76, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluorobenzoate is sourced from PubChem (CID 86703779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).