tert-butyl 3-[(2,3-difluoro-4-methylphenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate

C21H29F2NO3 — CID 171955338

IUPACtert-butyl 3-[(2,3-difluoro-4-methylphenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCc1ccc(CC2(O)CC3CCCC(C2)N3C(=O)OC(C)(C)C)c(F)c1F
InChIInChI=1S/C21H29F2NO3/c1-13-8-9-14(18(23)17(13)22)10-21(26)11-15-6-5-7-16(12-21)24(15)19(25)27-20(2,3)4/h8-9,15-16,26H,5-7,10-12H2,1-4H3
InChIKeyYWZLQCGNRHLZNO-UHFFFAOYSA-N
MW381.46 g/mol
LogP4.50
Rot. Bonds2

About tert-butyl 3-[(2,3-difluoro-4-methylphenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl 3-[(2,3-difluoro-4-methylphenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171955338) has the molecular formula C21H29F2NO3 and a molecular weight of 381.46 g/mol. Its IUPAC name is tert-butyl 3-[(2,3-difluoro-4-methylphenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2,3-difluoro-4-methylphenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171955338
Molecular FormulaC21H29F2NO3
Molecular Weight381.46 g/mol
Exact Mass381.21
IUPAC Nametert-butyl 3-[(2,3-difluoro-4-methylphenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCc1ccc(CC2(O)CC3CCCC(C2)N3C(=O)OC(C)(C)C)c(F)c1F
InChIInChI=1S/C21H29F2NO3/c1-13-8-9-14(18(23)17(13)22)10-21(26)11-15-6-5-7-16(12-21)24(15)19(25)27-20(2,3)4/h8-9,15-16,26H,5-7,10-12H2,1-4H3
InChIKeyYWZLQCGNRHLZNO-UHFFFAOYSA-N
XLogP4.50
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 3-[(2,3-difluoro-4-methylphenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-[(3,5-difluorophenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171961718
tert-butyl 3-[(2,6-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171961800
tert-butyl 3-[(2,6-dimethylphenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171962121
tert-butyl 3-(2,3-difluorophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171958536
tert-butyl 3-[(3,5-dimethoxyphenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171963496
tert-butyl 3-hydroxy-3-(naphthalen-1-ylmethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171963112
tert-butyl 3-[2-(4-fluorophenoxy)ethyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171955019
tert-butyl 7-[(2,3-dimethylphenyl)methyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171962118
tert-butyl 3-hydroxy-3-(trifluoromethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 137333297
tert-butyl 3-hydroxy-3-(3,4,4-trifluorobut-3-enyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171964338
tert-butyl 3-hydroxy-3-[(4-phenylphenyl)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171959646
tert-butyl 3-hydroxy-3-[2-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171955732

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2,3-difluoro-4-methylphenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 3-[(2,3-difluoro-4-methylphenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171955338) is tert-butyl 3-[(2,3-difluoro-4-methylphenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2,3-difluoro-4-methylphenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 3-[(2,3-difluoro-4-methylphenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate is Cc1ccc(CC2(O)CC3CCCC(C2)N3C(=O)OC(C)(C)C)c(F)c1F.
What is the InChIKey of tert-butyl 3-[(2,3-difluoro-4-methylphenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is YWZLQCGNRHLZNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F2NO3/c1-13-8-9-14(18(23)17(13)22)10-21(26)11-15-6-5-7-16(12-21)24(15)19(25)27-20(2,3)4/h8-9,15-16,26H,5-7,10-12H2,1-4H3.
What are the key properties of tert-butyl 3-[(2,3-difluoro-4-methylphenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 3-[(2,3-difluoro-4-methylphenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 381.46 g/mol, XLogP of 4.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2,3-difluoro-4-methylphenyl)methyl]-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171955338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).