tert-butyl 3-[[1-amino-2-[4-(1,3-benzodioxol-5-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C27H33N3O5 — CID 123817688

IUPACtert-butyl 3-[[1-amino-2-[4-(1,3-benzodioxol-5-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC(C2)C1C(=O)NC(N)Cc1ccc(-c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C27H33N3O5/c1-27(2,3)35-26(32)30-20-10-8-19(13-20)24(30)25(31)29-23(28)12-16-4-6-17(7-5-16)18-9-11-21-22(14-18)34-15-33-21/h4-7,9,11,14,19-20,23-24H,8,10,12-13,15,28H2,1-3H3,(H,29,31)
InChIKeyKURANBYJOCQSNX-UHFFFAOYSA-N
MW479.58 g/mol
LogP3.81
Rot. Bonds5

About tert-butyl 3-[[1-amino-2-[4-(1,3-benzodioxol-5-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 3-[[1-amino-2-[4-(1,3-benzodioxol-5-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 123817688) has the molecular formula C27H33N3O5 and a molecular weight of 479.58 g/mol. Its IUPAC name is tert-butyl 3-[[1-amino-2-[4-(1,3-benzodioxol-5-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[1-amino-2-[4-(1,3-benzodioxol-5-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID123817688
Molecular FormulaC27H33N3O5
Molecular Weight479.58 g/mol
Exact Mass479.24
IUPAC Nametert-butyl 3-[[1-amino-2-[4-(1,3-benzodioxol-5-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC(C2)C1C(=O)NC(N)Cc1ccc(-c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C27H33N3O5/c1-27(2,3)35-26(32)30-20-10-8-19(13-20)24(30)25(31)29-23(28)12-16-4-6-17(7-5-16)18-9-11-21-22(14-18)34-15-33-21/h4-7,9,11,14,19-20,23-24H,8,10,12-13,15,28H2,1-3H3,(H,29,31)
InChIKeyKURANBYJOCQSNX-UHFFFAOYSA-N
XLogP3.81
TPSA103.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[1-amino-2-[4-(1,3-benzodioxol-5-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl 3-[[1-amino-2-[4-(1,3-benzodioxol-5-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 123817688) is tert-butyl 3-[[1-amino-2-[4-(1,3-benzodioxol-5-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 3-[[1-amino-2-[4-(1,3-benzodioxol-5-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 3-[[1-amino-2-[4-(1,3-benzodioxol-5-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1C2CCC(C2)C1C(=O)NC(N)Cc1ccc(-c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of tert-butyl 3-[[1-amino-2-[4-(1,3-benzodioxol-5-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is KURANBYJOCQSNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O5/c1-27(2,3)35-26(32)30-20-10-8-19(13-20)24(30)25(31)29-23(28)12-16-4-6-17(7-5-16)18-9-11-21-22(14-18)34-15-33-21/h4-7,9,11,14,19-20,23-24H,8,10,12-13,15,28H2,1-3H3,(H,29,31).
What are the key properties of tert-butyl 3-[[1-amino-2-[4-(1,3-benzodioxol-5-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl 3-[[1-amino-2-[4-(1,3-benzodioxol-5-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 479.58 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[1-amino-2-[4-(1,3-benzodioxol-5-yl)phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 123817688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).