tert-butyl (1S,6R)-6-(3,4-dichlorophenyl)-7-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate

C18H23Cl2NO3 — CID 46855920

IUPACtert-butyl (1S,6R)-6-(3,4-dichlorophenyl)-7-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@]2(c3ccc(Cl)c(Cl)c3)C(CO)[C@@H]2C1
InChIInChI=1S/C18H23Cl2NO3/c1-17(2,3)24-16(23)21-7-6-18(12(9-21)13(18)10-22)11-4-5-14(19)15(20)8-11/h4-5,8,12-13,22H,6-7,9-10H2,1-3H3/t12-,13?,18+/m0/s1
InChIKeyFZKMTCRNLPKWKT-TWZXDDCKSA-N
MW372.29 g/mol
LogP4.11
Rot. Bonds2

About tert-butyl (1S,6R)-6-(3,4-dichlorophenyl)-7-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate

tert-butyl (1S,6R)-6-(3,4-dichlorophenyl)-7-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 46855920) has the molecular formula C18H23Cl2NO3 and a molecular weight of 372.29 g/mol. Its IUPAC name is tert-butyl (1S,6R)-6-(3,4-dichlorophenyl)-7-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,6R)-6-(3,4-dichlorophenyl)-7-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID46855920
Molecular FormulaC18H23Cl2NO3
Molecular Weight372.29 g/mol
Exact Mass371.11
IUPAC Nametert-butyl (1S,6R)-6-(3,4-dichlorophenyl)-7-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@]2(c3ccc(Cl)c(Cl)c3)C(CO)[C@@H]2C1
InChIInChI=1S/C18H23Cl2NO3/c1-17(2,3)24-16(23)21-7-6-18(12(9-21)13(18)10-22)11-4-5-14(19)15(20)8-11/h4-5,8,12-13,22H,6-7,9-10H2,1-3H3/t12-,13?,18+/m0/s1
InChIKeyFZKMTCRNLPKWKT-TWZXDDCKSA-N
XLogP4.11
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.29
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (1S,6R)-6-(3,4-dichlorophenyl)-7-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,6R)-6-(3,4-dichlorophenyl)-7-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of tert-butyl (1S,6R)-6-(3,4-dichlorophenyl)-7-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate (CID 46855920) is tert-butyl (1S,6R)-6-(3,4-dichlorophenyl)-7-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for tert-butyl (1S,6R)-6-(3,4-dichlorophenyl)-7-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for tert-butyl (1S,6R)-6-(3,4-dichlorophenyl)-7-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate is CC(C)(C)OC(=O)N1CC[C@]2(c3ccc(Cl)c(Cl)c3)C(CO)[C@@H]2C1.
What is the InChIKey of tert-butyl (1S,6R)-6-(3,4-dichlorophenyl)-7-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is FZKMTCRNLPKWKT-TWZXDDCKSA-N. The full InChI is InChI=1S/C18H23Cl2NO3/c1-17(2,3)24-16(23)21-7-6-18(12(9-21)13(18)10-22)11-4-5-14(19)15(20)8-11/h4-5,8,12-13,22H,6-7,9-10H2,1-3H3/t12-,13?,18+/m0/s1.
What are the key properties of tert-butyl (1S,6R)-6-(3,4-dichlorophenyl)-7-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate?
tert-butyl (1S,6R)-6-(3,4-dichlorophenyl)-7-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 372.29 g/mol, XLogP of 4.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,6R)-6-(3,4-dichlorophenyl)-7-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 46855920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).