tert-butyl 2-[3-[(2-methylphenyl)methyl]azetidine-1-carbonyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate

C23H32N2O3 — CID 102559362

IUPACtert-butyl 2-[3-[(2-methylphenyl)methyl]azetidine-1-carbonyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESCc1ccccc1CC1CN(C(=O)C2CC3CCC2N3C(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H32N2O3/c1-15-7-5-6-8-17(15)11-16-13-24(14-16)21(26)19-12-18-9-10-20(19)25(18)22(27)28-23(2,3)4/h5-8,16,18-20H,9-14H2,1-4H3
InChIKeyXRQTUJQHKBSSEE-UHFFFAOYSA-N
MW384.52 g/mol
LogP3.78
Rot. Bonds3

About tert-butyl 2-[3-[(2-methylphenyl)methyl]azetidine-1-carbonyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate

tert-butyl 2-[3-[(2-methylphenyl)methyl]azetidine-1-carbonyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate (PubChem CID 102559362) has the molecular formula C23H32N2O3 and a molecular weight of 384.52 g/mol. Its IUPAC name is tert-butyl 2-[3-[(2-methylphenyl)methyl]azetidine-1-carbonyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[3-[(2-methylphenyl)methyl]azetidine-1-carbonyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate
PubChem CID102559362
Molecular FormulaC23H32N2O3
Molecular Weight384.52 g/mol
Exact Mass384.24
IUPAC Nametert-butyl 2-[3-[(2-methylphenyl)methyl]azetidine-1-carbonyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESCc1ccccc1CC1CN(C(=O)C2CC3CCC2N3C(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H32N2O3/c1-15-7-5-6-8-17(15)11-16-13-24(14-16)21(26)19-12-18-9-10-20(19)25(18)22(27)28-23(2,3)4/h5-8,16,18-20H,9-14H2,1-4H3
InChIKeyXRQTUJQHKBSSEE-UHFFFAOYSA-N
XLogP3.78
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[(2-methylphenyl)methyl]azetidine-1-carbonyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The IUPAC name of tert-butyl 2-[3-[(2-methylphenyl)methyl]azetidine-1-carbonyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate (CID 102559362) is tert-butyl 2-[3-[(2-methylphenyl)methyl]azetidine-1-carbonyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate.
What is the SMILES notation for tert-butyl 2-[3-[(2-methylphenyl)methyl]azetidine-1-carbonyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The canonical SMILES for tert-butyl 2-[3-[(2-methylphenyl)methyl]azetidine-1-carbonyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate is Cc1ccccc1CC1CN(C(=O)C2CC3CCC2N3C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 2-[3-[(2-methylphenyl)methyl]azetidine-1-carbonyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The InChIKey is XRQTUJQHKBSSEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O3/c1-15-7-5-6-8-17(15)11-16-13-24(14-16)21(26)19-12-18-9-10-20(19)25(18)22(27)28-23(2,3)4/h5-8,16,18-20H,9-14H2,1-4H3.
What are the key properties of tert-butyl 2-[3-[(2-methylphenyl)methyl]azetidine-1-carbonyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate?
tert-butyl 2-[3-[(2-methylphenyl)methyl]azetidine-1-carbonyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate has a molecular weight of 384.52 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[(2-methylphenyl)methyl]azetidine-1-carbonyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate is sourced from PubChem (CID 102559362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).