2-azabicyclo[2.2.1]heptan-7-yl 2-hydroxy-2-(4-methylphenyl)-2-[2-[(1R)-1-phenylethyl]phenyl]acetate

C29H31NO3 — CID 24894820

IUPAC2-azabicyclo[2.2.1]heptan-7-yl 2-hydroxy-2-(4-methylphenyl)-2-[2-[(1R)-1-phenylethyl]phenyl]acetate
SMILESCc1ccc(C(O)(C(=O)OC2C3CCC2NC3)c2ccccc2[C@H](C)c2ccccc2)cc1
InChIInChI=1S/C29H31NO3/c1-19-12-15-23(16-13-19)29(32,28(31)33-27-22-14-17-26(27)30-18-22)25-11-7-6-10-24(25)20(2)21-8-4-3-5-9-21/h3-13,15-16,20,22,26-27,30,32H,14,17-18H2,1-2H3/t20-,22?,26?,27?,29?/m1/s1
InChIKeySRWRFNWXUXFMDF-SRKPYQAXSA-N
MW441.57 g/mol
LogP4.68
Rot. Bonds6

About 2-azabicyclo[2.2.1]heptan-7-yl 2-hydroxy-2-(4-methylphenyl)-2-[2-[(1R)-1-phenylethyl]phenyl]acetate

2-azabicyclo[2.2.1]heptan-7-yl 2-hydroxy-2-(4-methylphenyl)-2-[2-[(1R)-1-phenylethyl]phenyl]acetate (PubChem CID 24894820) has the molecular formula C29H31NO3 and a molecular weight of 441.57 g/mol. Its IUPAC name is 2-azabicyclo[2.2.1]heptan-7-yl 2-hydroxy-2-(4-methylphenyl)-2-[2-[(1R)-1-phenylethyl]phenyl]acetate.

Molecular Properties

Compound Name2-azabicyclo[2.2.1]heptan-7-yl 2-hydroxy-2-(4-methylphenyl)-2-[2-[(1R)-1-phenylethyl]phenyl]acetate
PubChem CID24894820
Molecular FormulaC29H31NO3
Molecular Weight441.57 g/mol
Exact Mass441.23
IUPAC Name2-azabicyclo[2.2.1]heptan-7-yl 2-hydroxy-2-(4-methylphenyl)-2-[2-[(1R)-1-phenylethyl]phenyl]acetate
SMILESCc1ccc(C(O)(C(=O)OC2C3CCC2NC3)c2ccccc2[C@H](C)c2ccccc2)cc1
InChIInChI=1S/C29H31NO3/c1-19-12-15-23(16-13-19)29(32,28(31)33-27-22-14-17-26(27)30-18-22)25-11-7-6-10-24(25)20(2)21-8-4-3-5-9-21/h3-13,15-16,20,22,26-27,30,32H,14,17-18H2,1-2H3/t20-,22?,26?,27?,29?/m1/s1
InChIKeySRWRFNWXUXFMDF-SRKPYQAXSA-N
XLogP4.68
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-azabicyclo[2.2.1]heptan-7-yl 2-hydroxy-2-(4-methylphenyl)-2-[2-[(1R)-1-phenylethyl]phenyl]acetate with MolForge

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Related Compounds

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(1S,4S)-7-benzhydryloxy-2-azabicyclo[2.2.1]heptane
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(3,3-dimethyl-3-azoniabicyclo[3.2.1]octan-8-yl)methyl 2-hydroxy-2-(4-methylphenyl)-2-phenylacetate
CID 25032027
3-azabicyclo[3.2.1]octan-8-yl 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 11602361
[(3R)-1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-bis(4-methylphenyl)acetate
CID 66592473
methyl 2-hydroxy-2,2-bis(4-methylphenyl)acetate
CID 22574226
[(3R)-1-ethylpyrrolidin-3-yl] (2R)-2-(2,4-dimethylphenyl)-2-hydroxy-2-phenylacetate
CID 97355671
[(3S)-1-ethylpyrrolidin-3-yl] (2S)-2-(2,4-dimethylphenyl)-2-hydroxy-2-phenylacetate
CID 129374493
2-hydroxy-2-phenyl-2-(2-propan-2-ylphenyl)acetamide
CID 156632345
[(3R)-pyrrolidin-3-yl] 2-hydroxy-2,2-diphenylacetate
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Frequently Asked Questions

What is the IUPAC name of 2-azabicyclo[2.2.1]heptan-7-yl 2-hydroxy-2-(4-methylphenyl)-2-[2-[(1R)-1-phenylethyl]phenyl]acetate?
The IUPAC name of 2-azabicyclo[2.2.1]heptan-7-yl 2-hydroxy-2-(4-methylphenyl)-2-[2-[(1R)-1-phenylethyl]phenyl]acetate (CID 24894820) is 2-azabicyclo[2.2.1]heptan-7-yl 2-hydroxy-2-(4-methylphenyl)-2-[2-[(1R)-1-phenylethyl]phenyl]acetate.
What is the SMILES notation for 2-azabicyclo[2.2.1]heptan-7-yl 2-hydroxy-2-(4-methylphenyl)-2-[2-[(1R)-1-phenylethyl]phenyl]acetate?
The canonical SMILES for 2-azabicyclo[2.2.1]heptan-7-yl 2-hydroxy-2-(4-methylphenyl)-2-[2-[(1R)-1-phenylethyl]phenyl]acetate is Cc1ccc(C(O)(C(=O)OC2C3CCC2NC3)c2ccccc2[C@H](C)c2ccccc2)cc1.
What is the InChIKey of 2-azabicyclo[2.2.1]heptan-7-yl 2-hydroxy-2-(4-methylphenyl)-2-[2-[(1R)-1-phenylethyl]phenyl]acetate?
The InChIKey is SRWRFNWXUXFMDF-SRKPYQAXSA-N. The full InChI is InChI=1S/C29H31NO3/c1-19-12-15-23(16-13-19)29(32,28(31)33-27-22-14-17-26(27)30-18-22)25-11-7-6-10-24(25)20(2)21-8-4-3-5-9-21/h3-13,15-16,20,22,26-27,30,32H,14,17-18H2,1-2H3/t20-,22?,26?,27?,29?/m1/s1.
What are the key properties of 2-azabicyclo[2.2.1]heptan-7-yl 2-hydroxy-2-(4-methylphenyl)-2-[2-[(1R)-1-phenylethyl]phenyl]acetate?
2-azabicyclo[2.2.1]heptan-7-yl 2-hydroxy-2-(4-methylphenyl)-2-[2-[(1R)-1-phenylethyl]phenyl]acetate has a molecular weight of 441.57 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azabicyclo[2.2.1]heptan-7-yl 2-hydroxy-2-(4-methylphenyl)-2-[2-[(1R)-1-phenylethyl]phenyl]acetate is sourced from PubChem (CID 24894820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).