tert-butyl 6-(4-chlorophenyl)-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate

C18H24ClNO3 — CID 59256002

IUPACtert-butyl 6-(4-chlorophenyl)-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(c3ccc(Cl)cc3)CC2(CO)C1
InChIInChI=1S/C18H24ClNO3/c1-16(2,3)23-15(22)20-9-8-18(10-17(18,11-20)12-21)13-4-6-14(19)7-5-13/h4-7,21H,8-12H2,1-3H3
InChIKeyVMQLQFLZPVSWNL-UHFFFAOYSA-N
MW337.85 g/mol
LogP3.60
Rot. Bonds2

About tert-butyl 6-(4-chlorophenyl)-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate

tert-butyl 6-(4-chlorophenyl)-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 59256002) has the molecular formula C18H24ClNO3 and a molecular weight of 337.85 g/mol. Its IUPAC name is tert-butyl 6-(4-chlorophenyl)-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(4-chlorophenyl)-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID59256002
Molecular FormulaC18H24ClNO3
Molecular Weight337.85 g/mol
Exact Mass337.14
IUPAC Nametert-butyl 6-(4-chlorophenyl)-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(c3ccc(Cl)cc3)CC2(CO)C1
InChIInChI=1S/C18H24ClNO3/c1-16(2,3)23-15(22)20-9-8-18(10-17(18,11-20)12-21)13-4-6-14(19)7-5-13/h4-7,21H,8-12H2,1-3H3
InChIKeyVMQLQFLZPVSWNL-UHFFFAOYSA-N
XLogP3.60
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.85
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 6-(4-chlorophenyl)-1-(hydroxymethyl)-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 (1R,6S)-6-(3-chloro-4-fluorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 59256032
tert-butyl (3S)-3-(4-chlorophenyl)-3-(2-hydroxyethyl)piperidine-1-carboxylate
CID 70883065
3-[(4-chlorophenyl)methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 162691225
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
6-(3,4-dichlorophenyl)-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid
CID 68544739
tert-butyl 4-benzyl-4-(hydroxymethyl)piperidine-1-carboxylate
CID 20664723
tert-butyl (1R,6S)-6-(4-chlorophenyl)-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 124561978
tert-butyl (3S)-3-amino-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate
CID 146631053
[4-[4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]boronic acid
CID 16658019
tert-butyl 4-(4-chlorophenyl)-3-ethyl-4-hydroxypiperidine-1-carboxylate
CID 66757895
4-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]benzoic acid
CID 22076886

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(4-chlorophenyl)-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of tert-butyl 6-(4-chlorophenyl)-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate (CID 59256002) is tert-butyl 6-(4-chlorophenyl)-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for tert-butyl 6-(4-chlorophenyl)-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for tert-butyl 6-(4-chlorophenyl)-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate is CC(C)(C)OC(=O)N1CCC2(c3ccc(Cl)cc3)CC2(CO)C1.
What is the InChIKey of tert-butyl 6-(4-chlorophenyl)-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is VMQLQFLZPVSWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClNO3/c1-16(2,3)23-15(22)20-9-8-18(10-17(18,11-20)12-21)13-4-6-14(19)7-5-13/h4-7,21H,8-12H2,1-3H3.
What are the key properties of tert-butyl 6-(4-chlorophenyl)-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate?
tert-butyl 6-(4-chlorophenyl)-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 337.85 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(4-chlorophenyl)-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 59256002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).