tert-butyl (1R,6S)-6-(3-chloro-4-fluorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate

C19H25ClFNO3 — CID 59256032

IUPACtert-butyl (1R,6S)-6-(3-chloro-4-fluorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESCOC[C@@]12CN(C(=O)OC(C)(C)C)CC[C@]1(c1ccc(F)c(Cl)c1)C2
InChIInChI=1S/C19H25ClFNO3/c1-17(2,3)25-16(23)22-8-7-19(10-18(19,11-22)12-24-4)13-5-6-15(21)14(20)9-13/h5-6,9H,7-8,10-12H2,1-4H3/t18-,19-/m1/s1
InChIKeyIHGXEDYTPWZIAT-RTBURBONSA-N
MW369.86 g/mol
LogP4.39
Rot. Bonds3

About tert-butyl (1R,6S)-6-(3-chloro-4-fluorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate

tert-butyl (1R,6S)-6-(3-chloro-4-fluorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 59256032) has the molecular formula C19H25ClFNO3 and a molecular weight of 369.86 g/mol. Its IUPAC name is tert-butyl (1R,6S)-6-(3-chloro-4-fluorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,6S)-6-(3-chloro-4-fluorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID59256032
Molecular FormulaC19H25ClFNO3
Molecular Weight369.86 g/mol
Exact Mass369.15
IUPAC Nametert-butyl (1R,6S)-6-(3-chloro-4-fluorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESCOC[C@@]12CN(C(=O)OC(C)(C)C)CC[C@]1(c1ccc(F)c(Cl)c1)C2
InChIInChI=1S/C19H25ClFNO3/c1-17(2,3)25-16(23)22-8-7-19(10-18(19,11-22)12-24-4)13-5-6-15(21)14(20)9-13/h5-6,9H,7-8,10-12H2,1-4H3/t18-,19-/m1/s1
InChIKeyIHGXEDYTPWZIAT-RTBURBONSA-N
XLogP4.39
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.86
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl (1R,6S)-6-(3-chloro-4-fluorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate with MolForge

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Related Compounds

tert-butyl (1R,6S)-6-(3-chloro-4-fluorophenyl)-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 59255991
tert-butyl 6-(4-chlorophenyl)-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 59256002
tert-butyl 6-(3,4-dichlorophenyl)-1-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 70970236
tert-butyl 4-(3-chloro-4-fluorophenyl)-4-(2-cyanato-2-oxoethyl)piperidine-1-carboxylate
CID 91424142
2-[4-(3-chloro-4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-cyanoacetic acid
CID 58727838
tert-butyl 6-(3-chloro-4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 168920700
tert-butyl 2-(4-chloro-2-fluorophenyl)-2,7-diazaspiro[3.4]octane-7-carboxylate
CID 164573214
6-(3,4-dichlorophenyl)-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid
CID 68544739
tert-butyl 3-(3,4-dichlorophenyl)-3-prop-2-enoxypyrrolidine-1-carboxylate
CID 25133965
tert-butyl 4-(methoxymethyl)-4-(4-methylsulfanylphenyl)piperidine-1-carboxylate
CID 130315680
tert-butyl (3S)-3-(4-chlorophenyl)-3-(2-hydroxyethyl)piperidine-1-carboxylate
CID 70883065
tert-butyl 4-[1-(3-chloro-4-fluorophenyl)-2-methoxyethyl]piperidine-1-carboxylate
CID 70916211

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,6S)-6-(3-chloro-4-fluorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of tert-butyl (1R,6S)-6-(3-chloro-4-fluorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate (CID 59256032) is tert-butyl (1R,6S)-6-(3-chloro-4-fluorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for tert-butyl (1R,6S)-6-(3-chloro-4-fluorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for tert-butyl (1R,6S)-6-(3-chloro-4-fluorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate is COC[C@@]12CN(C(=O)OC(C)(C)C)CC[C@]1(c1ccc(F)c(Cl)c1)C2.
What is the InChIKey of tert-butyl (1R,6S)-6-(3-chloro-4-fluorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is IHGXEDYTPWZIAT-RTBURBONSA-N. The full InChI is InChI=1S/C19H25ClFNO3/c1-17(2,3)25-16(23)22-8-7-19(10-18(19,11-22)12-24-4)13-5-6-15(21)14(20)9-13/h5-6,9H,7-8,10-12H2,1-4H3/t18-,19-/m1/s1.
What are the key properties of tert-butyl (1R,6S)-6-(3-chloro-4-fluorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate?
tert-butyl (1R,6S)-6-(3-chloro-4-fluorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 369.86 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,6S)-6-(3-chloro-4-fluorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 59256032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).