tert-butyl (1S,5R)-1-(5-chloro-2-fluorophenyl)-4-hydroxy-3-azabicyclo[3.1.0]hexane-3-carboxylate

C16H19ClFNO3 — CID 155382050

IUPACtert-butyl (1S,5R)-1-(5-chloro-2-fluorophenyl)-4-hydroxy-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@]2(c3cc(Cl)ccc3F)C[C@H]2C1O
InChIInChI=1S/C16H19ClFNO3/c1-15(2,3)22-14(21)19-8-16(7-11(16)13(19)20)10-6-9(17)4-5-12(10)18/h4-6,11,13,20H,7-8H2,1-3H3/t11-,13?,16+/m0/s1
InChIKeySADLFJTXHMWLEB-VKCPWKDNSA-N
MW327.78 g/mol
LogP3.31
Rot. Bonds1

About tert-butyl (1S,5R)-1-(5-chloro-2-fluorophenyl)-4-hydroxy-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl (1S,5R)-1-(5-chloro-2-fluorophenyl)-4-hydroxy-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 155382050) has the molecular formula C16H19ClFNO3 and a molecular weight of 327.78 g/mol. Its IUPAC name is tert-butyl (1S,5R)-1-(5-chloro-2-fluorophenyl)-4-hydroxy-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5R)-1-(5-chloro-2-fluorophenyl)-4-hydroxy-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID155382050
Molecular FormulaC16H19ClFNO3
Molecular Weight327.78 g/mol
Exact Mass327.10
IUPAC Nametert-butyl (1S,5R)-1-(5-chloro-2-fluorophenyl)-4-hydroxy-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@]2(c3cc(Cl)ccc3F)C[C@H]2C1O
InChIInChI=1S/C16H19ClFNO3/c1-15(2,3)22-14(21)19-8-16(7-11(16)13(19)20)10-6-9(17)4-5-12(10)18/h4-6,11,13,20H,7-8H2,1-3H3/t11-,13?,16+/m0/s1
InChIKeySADLFJTXHMWLEB-VKCPWKDNSA-N
XLogP3.31
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.78
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (1S,5R)-1-(5-chloro-2-fluorophenyl)-4-hydroxy-3-azabicyclo[3.1.0]hexane-3-carboxylate with MolForge

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Related Compounds

trifluoromethyl (1R,5R,6R)-1-(3,4-dichlorophenyl)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 59180282
tert-butyl (1R,6S)-6-(3-chloro-4-fluorophenyl)-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 59255991
tert-butyl (1R,6S)-6-(3-chloro-4-fluorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 59256032
Tert-butyl (3rs)-3-(3-chloro-5-fluorophenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 67403033
2-Tert-butyl-3-(3-chloro-5-fluorophenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
CID 67403611
trifluoromethyl (1S,5S,6S)-1-(3,4-dichlorophenyl)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 68544348
6-(3-Chloro-4-fluorophenyl)-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid
CID 68548904
6-(3-Chloro-4-fluorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid
CID 68549067
Tert-butyl 4-[5-chloro-4-fluoro-2-(2-hydroxyethyl)phenyl]piperidine-1-carboxylate
CID 69053303
tert-butyl (3S)-3-[(1R)-1-(3-chloro-2-fluorophenyl)-5-methoxypentyl]piperidine-1-carboxylate
CID 70311716
Tert-butyl 6-(3,4-dichlorophenyl)-5-fluoro-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 70833207
Tert-butyl 6-(3-chloro-4-fluorophenyl)-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 70898118

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5R)-1-(5-chloro-2-fluorophenyl)-4-hydroxy-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl (1S,5R)-1-(5-chloro-2-fluorophenyl)-4-hydroxy-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 155382050) is tert-butyl (1S,5R)-1-(5-chloro-2-fluorophenyl)-4-hydroxy-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl (1S,5R)-1-(5-chloro-2-fluorophenyl)-4-hydroxy-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl (1S,5R)-1-(5-chloro-2-fluorophenyl)-4-hydroxy-3-azabicyclo[3.1.0]hexane-3-carboxylate is CC(C)(C)OC(=O)N1C[C@@]2(c3cc(Cl)ccc3F)C[C@H]2C1O.
What is the InChIKey of tert-butyl (1S,5R)-1-(5-chloro-2-fluorophenyl)-4-hydroxy-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is SADLFJTXHMWLEB-VKCPWKDNSA-N. The full InChI is InChI=1S/C16H19ClFNO3/c1-15(2,3)22-14(21)19-8-16(7-11(16)13(19)20)10-6-9(17)4-5-12(10)18/h4-6,11,13,20H,7-8H2,1-3H3/t11-,13?,16+/m0/s1.
What are the key properties of tert-butyl (1S,5R)-1-(5-chloro-2-fluorophenyl)-4-hydroxy-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl (1S,5R)-1-(5-chloro-2-fluorophenyl)-4-hydroxy-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 327.78 g/mol, XLogP of 3.31, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5R)-1-(5-chloro-2-fluorophenyl)-4-hydroxy-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 155382050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).