tert-butyl 6-(3,4-dichlorophenyl)-1-[(5-propan-2-yltetrazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate

C22H29Cl2N5O2 — CID 70970339

IUPACtert-butyl 6-(3,4-dichlorophenyl)-1-[(5-propan-2-yltetrazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC(C)c1nnnn1CC12CN(C(=O)OC(C)(C)C)CCC1(c1ccc(Cl)c(Cl)c1)C2
InChIInChI=1S/C22H29Cl2N5O2/c1-14(2)18-25-26-27-29(18)13-21-11-22(21,15-6-7-16(23)17(24)10-15)8-9-28(12-21)19(30)31-20(3,4)5/h6-7,10,14H,8-9,11-13H2,1-5H3
InChIKeyXBOMFAHBQGMFRQ-UHFFFAOYSA-N
MW466.41 g/mol
LogP5.07
Rot. Bonds4

About tert-butyl 6-(3,4-dichlorophenyl)-1-[(5-propan-2-yltetrazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate

tert-butyl 6-(3,4-dichlorophenyl)-1-[(5-propan-2-yltetrazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 70970339) has the molecular formula C22H29Cl2N5O2 and a molecular weight of 466.41 g/mol. Its IUPAC name is tert-butyl 6-(3,4-dichlorophenyl)-1-[(5-propan-2-yltetrazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(3,4-dichlorophenyl)-1-[(5-propan-2-yltetrazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID70970339
Molecular FormulaC22H29Cl2N5O2
Molecular Weight466.41 g/mol
Exact Mass465.17
IUPAC Nametert-butyl 6-(3,4-dichlorophenyl)-1-[(5-propan-2-yltetrazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESCC(C)c1nnnn1CC12CN(C(=O)OC(C)(C)C)CCC1(c1ccc(Cl)c(Cl)c1)C2
InChIInChI=1S/C22H29Cl2N5O2/c1-14(2)18-25-26-27-29(18)13-21-11-22(21,15-6-7-16(23)17(24)10-15)8-9-28(12-21)19(30)31-20(3,4)5/h6-7,10,14H,8-9,11-13H2,1-5H3
InChIKeyXBOMFAHBQGMFRQ-UHFFFAOYSA-N
XLogP5.07
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.41
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(3,4-dichlorophenyl)-1-[(5-propan-2-yltetrazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of tert-butyl 6-(3,4-dichlorophenyl)-1-[(5-propan-2-yltetrazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate (CID 70970339) is tert-butyl 6-(3,4-dichlorophenyl)-1-[(5-propan-2-yltetrazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for tert-butyl 6-(3,4-dichlorophenyl)-1-[(5-propan-2-yltetrazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for tert-butyl 6-(3,4-dichlorophenyl)-1-[(5-propan-2-yltetrazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate is CC(C)c1nnnn1CC12CN(C(=O)OC(C)(C)C)CCC1(c1ccc(Cl)c(Cl)c1)C2.
What is the InChIKey of tert-butyl 6-(3,4-dichlorophenyl)-1-[(5-propan-2-yltetrazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is XBOMFAHBQGMFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29Cl2N5O2/c1-14(2)18-25-26-27-29(18)13-21-11-22(21,15-6-7-16(23)17(24)10-15)8-9-28(12-21)19(30)31-20(3,4)5/h6-7,10,14H,8-9,11-13H2,1-5H3.
What are the key properties of tert-butyl 6-(3,4-dichlorophenyl)-1-[(5-propan-2-yltetrazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate?
tert-butyl 6-(3,4-dichlorophenyl)-1-[(5-propan-2-yltetrazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 466.41 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(3,4-dichlorophenyl)-1-[(5-propan-2-yltetrazol-1-yl)methyl]-3-azabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 70970339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).