tert-butyl (1S,4R,5R)-5-(3,4-dichlorophenyl)-4-(methoxymethyl)-4-methyl-2-azabicyclo[3.2.1]octane-2-carboxylate

C21H29Cl2NO3 — CID 71011128

IUPACtert-butyl (1S,4R,5R)-5-(3,4-dichlorophenyl)-4-(methoxymethyl)-4-methyl-2-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC[C@@]1(C)CN(C(=O)OC(C)(C)C)[C@H]2CC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIInChI=1S/C21H29Cl2NO3/c1-19(2,3)27-18(25)24-12-20(4,13-26-5)21(9-8-15(24)11-21)14-6-7-16(22)17(23)10-14/h6-7,10,15H,8-9,11-13H2,1-5H3/t15-,20+,21+/m0/s1
InChIKeyMZLBIBZAYPTWHO-IWMITWMQSA-N
MW414.37 g/mol
LogP5.69
Rot. Bonds3

About tert-butyl (1S,4R,5R)-5-(3,4-dichlorophenyl)-4-(methoxymethyl)-4-methyl-2-azabicyclo[3.2.1]octane-2-carboxylate

tert-butyl (1S,4R,5R)-5-(3,4-dichlorophenyl)-4-(methoxymethyl)-4-methyl-2-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 71011128) has the molecular formula C21H29Cl2NO3 and a molecular weight of 414.37 g/mol. Its IUPAC name is tert-butyl (1S,4R,5R)-5-(3,4-dichlorophenyl)-4-(methoxymethyl)-4-methyl-2-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,4R,5R)-5-(3,4-dichlorophenyl)-4-(methoxymethyl)-4-methyl-2-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID71011128
Molecular FormulaC21H29Cl2NO3
Molecular Weight414.37 g/mol
Exact Mass413.15
IUPAC Nametert-butyl (1S,4R,5R)-5-(3,4-dichlorophenyl)-4-(methoxymethyl)-4-methyl-2-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC[C@@]1(C)CN(C(=O)OC(C)(C)C)[C@H]2CC[C@]1(c1ccc(Cl)c(Cl)c1)C2
InChIInChI=1S/C21H29Cl2NO3/c1-19(2,3)27-18(25)24-12-20(4,13-26-5)21(9-8-15(24)11-21)14-6-7-16(22)17(23)10-14/h6-7,10,15H,8-9,11-13H2,1-5H3/t15-,20+,21+/m0/s1
InChIKeyMZLBIBZAYPTWHO-IWMITWMQSA-N
XLogP5.69
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.37
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl (1S,4R,5R)-5-(3,4-dichlorophenyl)-4-(methoxymethyl)-4-methyl-2-azabicyclo[3.2.1]octane-2-carboxylate with MolForge

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Related Compounds

tert-butyl (1R,4R)-4-(hydroxymethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 155905577
ethyl (1R,4S,5S)-5-(3,4-dichlorophenyl)-2,4-dimethyl-3-oxo-2-azabicyclo[3.2.1]octane-4-carboxylate
CID 91327697
tert-butyl 4-amino-2-azabicyclo[2.2.1]heptane-2-carboxylate;hydrochloride
CID 155970912
tert-butyl 3-[1-(3,4-dichlorophenyl)cyclopentyl]-2-oxopyrrolidine-1-carboxylate
CID 76685501
tert-butyl (1R,6S)-6-(3-chloro-4-fluorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 59256032
tert-butyl (1S,6S)-6-(3,4-dichlorophenyl)-1-(hydroxymethyl)-2-oxo-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 59187081
(4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-4-carboxylate
CID 172640853
3-O-tert-butyl 1-O-ethyl 6-(3,4-dichlorophenyl)-5,5-difluoro-4-hydroxy-3-azabicyclo[4.1.0]heptane-1,3-dicarboxylate
CID 70833208
tert-butyl (3aR,6aS)-3a-(3,4-dichlorophenyl)-5-ethyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 141279673
tert-butyl 2-(3,4-dichlorophenyl)pyrrolidine-1-carboxylate
CID 65142557
tert-butyl 4-(3,4-dichlorophenyl)-4-formylpiperidine-1-carboxylate
CID 89112068
tert-butyl 7-(3,4-dichlorophenyl)-7-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 71024664

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4R,5R)-5-(3,4-dichlorophenyl)-4-(methoxymethyl)-4-methyl-2-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of tert-butyl (1S,4R,5R)-5-(3,4-dichlorophenyl)-4-(methoxymethyl)-4-methyl-2-azabicyclo[3.2.1]octane-2-carboxylate (CID 71011128) is tert-butyl (1S,4R,5R)-5-(3,4-dichlorophenyl)-4-(methoxymethyl)-4-methyl-2-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,4R,5R)-5-(3,4-dichlorophenyl)-4-(methoxymethyl)-4-methyl-2-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for tert-butyl (1S,4R,5R)-5-(3,4-dichlorophenyl)-4-(methoxymethyl)-4-methyl-2-azabicyclo[3.2.1]octane-2-carboxylate is COC[C@@]1(C)CN(C(=O)OC(C)(C)C)[C@H]2CC[C@]1(c1ccc(Cl)c(Cl)c1)C2.
What is the InChIKey of tert-butyl (1S,4R,5R)-5-(3,4-dichlorophenyl)-4-(methoxymethyl)-4-methyl-2-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is MZLBIBZAYPTWHO-IWMITWMQSA-N. The full InChI is InChI=1S/C21H29Cl2NO3/c1-19(2,3)27-18(25)24-12-20(4,13-26-5)21(9-8-15(24)11-21)14-6-7-16(22)17(23)10-14/h6-7,10,15H,8-9,11-13H2,1-5H3/t15-,20+,21+/m0/s1.
What are the key properties of tert-butyl (1S,4R,5R)-5-(3,4-dichlorophenyl)-4-(methoxymethyl)-4-methyl-2-azabicyclo[3.2.1]octane-2-carboxylate?
tert-butyl (1S,4R,5R)-5-(3,4-dichlorophenyl)-4-(methoxymethyl)-4-methyl-2-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 414.37 g/mol, XLogP of 5.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,4R,5R)-5-(3,4-dichlorophenyl)-4-(methoxymethyl)-4-methyl-2-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 71011128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).