[1-[2-[9-(4-fluorophenyl)-3-hydroxy-9-bicyclo[3.3.1]nonanyl]acetyl]azetidin-3-yl] N-methylcarbamate

C22H29FN2O4 — CID 59336971

IUPAC[1-[2-[9-(4-fluorophenyl)-3-hydroxy-9-bicyclo[3.3.1]nonanyl]acetyl]azetidin-3-yl] N-methylcarbamate
SMILESCNC(=O)OC1CN(C(=O)CC2(c3ccc(F)cc3)C3CCCC2CC(O)C3)C1
InChIInChI=1S/C22H29FN2O4/c1-24-21(28)29-19-12-25(13-19)20(27)11-22(14-5-7-17(23)8-6-14)15-3-2-4-16(22)10-18(26)9-15/h5-8,15-16,18-19,26H,2-4,9-13H2,1H3,(H,24,28)
InChIKeyVPKIBPWXFQACPU-UHFFFAOYSA-N
MW404.48 g/mol
LogP2.59
Rot. Bonds4

About [1-[2-[9-(4-fluorophenyl)-3-hydroxy-9-bicyclo[3.3.1]nonanyl]acetyl]azetidin-3-yl] N-methylcarbamate

[1-[2-[9-(4-fluorophenyl)-3-hydroxy-9-bicyclo[3.3.1]nonanyl]acetyl]azetidin-3-yl] N-methylcarbamate (PubChem CID 59336971) has the molecular formula C22H29FN2O4 and a molecular weight of 404.48 g/mol. Its IUPAC name is [1-[2-[9-(4-fluorophenyl)-3-hydroxy-9-bicyclo[3.3.1]nonanyl]acetyl]azetidin-3-yl] N-methylcarbamate.

Molecular Properties

Compound Name[1-[2-[9-(4-fluorophenyl)-3-hydroxy-9-bicyclo[3.3.1]nonanyl]acetyl]azetidin-3-yl] N-methylcarbamate
PubChem CID59336971
Molecular FormulaC22H29FN2O4
Molecular Weight404.48 g/mol
Exact Mass404.21
IUPAC Name[1-[2-[9-(4-fluorophenyl)-3-hydroxy-9-bicyclo[3.3.1]nonanyl]acetyl]azetidin-3-yl] N-methylcarbamate
SMILESCNC(=O)OC1CN(C(=O)CC2(c3ccc(F)cc3)C3CCCC2CC(O)C3)C1
InChIInChI=1S/C22H29FN2O4/c1-24-21(28)29-19-12-25(13-19)20(27)11-22(14-5-7-17(23)8-6-14)15-3-2-4-16(22)10-18(26)9-15/h5-8,15-16,18-19,26H,2-4,9-13H2,1H3,(H,24,28)
InChIKeyVPKIBPWXFQACPU-UHFFFAOYSA-N
XLogP2.59
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.48
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[2-[9-(4-fluorophenyl)-3-hydroxy-9-bicyclo[3.3.1]nonanyl]acetyl]azetidin-3-yl] N-methylcarbamate?
The IUPAC name of [1-[2-[9-(4-fluorophenyl)-3-hydroxy-9-bicyclo[3.3.1]nonanyl]acetyl]azetidin-3-yl] N-methylcarbamate (CID 59336971) is [1-[2-[9-(4-fluorophenyl)-3-hydroxy-9-bicyclo[3.3.1]nonanyl]acetyl]azetidin-3-yl] N-methylcarbamate.
What is the SMILES notation for [1-[2-[9-(4-fluorophenyl)-3-hydroxy-9-bicyclo[3.3.1]nonanyl]acetyl]azetidin-3-yl] N-methylcarbamate?
The canonical SMILES for [1-[2-[9-(4-fluorophenyl)-3-hydroxy-9-bicyclo[3.3.1]nonanyl]acetyl]azetidin-3-yl] N-methylcarbamate is CNC(=O)OC1CN(C(=O)CC2(c3ccc(F)cc3)C3CCCC2CC(O)C3)C1.
What is the InChIKey of [1-[2-[9-(4-fluorophenyl)-3-hydroxy-9-bicyclo[3.3.1]nonanyl]acetyl]azetidin-3-yl] N-methylcarbamate?
The InChIKey is VPKIBPWXFQACPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN2O4/c1-24-21(28)29-19-12-25(13-19)20(27)11-22(14-5-7-17(23)8-6-14)15-3-2-4-16(22)10-18(26)9-15/h5-8,15-16,18-19,26H,2-4,9-13H2,1H3,(H,24,28).
What are the key properties of [1-[2-[9-(4-fluorophenyl)-3-hydroxy-9-bicyclo[3.3.1]nonanyl]acetyl]azetidin-3-yl] N-methylcarbamate?
[1-[2-[9-(4-fluorophenyl)-3-hydroxy-9-bicyclo[3.3.1]nonanyl]acetyl]azetidin-3-yl] N-methylcarbamate has a molecular weight of 404.48 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[9-(4-fluorophenyl)-3-hydroxy-9-bicyclo[3.3.1]nonanyl]acetyl]azetidin-3-yl] N-methylcarbamate is sourced from PubChem (CID 59336971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).