tert-butyl (2R)-2-[(5-cyclohexylpyrimidin-2-yl)methyl-phenylcarbamoyl]azetidine-1-carboxylate

C26H34N4O3 — CID 155590712

IUPACtert-butyl (2R)-2-[(5-cyclohexylpyrimidin-2-yl)methyl-phenylcarbamoyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H]1C(=O)N(Cc1ncc(C2CCCCC2)cn1)c1ccccc1
InChIInChI=1S/C26H34N4O3/c1-26(2,3)33-25(32)29-15-14-22(29)24(31)30(21-12-8-5-9-13-21)18-23-27-16-20(17-28-23)19-10-6-4-7-11-19/h5,8-9,12-13,16-17,19,22H,4,6-7,10-11,14-15,18H2,1-3H3/t22-/m1/s1
InChIKeyVUCZFUDIGOYHOA-JOCHJYFZSA-N
MW450.58 g/mol
LogP5.07
Rot. Bonds5

About tert-butyl (2R)-2-[(5-cyclohexylpyrimidin-2-yl)methyl-phenylcarbamoyl]azetidine-1-carboxylate

tert-butyl (2R)-2-[(5-cyclohexylpyrimidin-2-yl)methyl-phenylcarbamoyl]azetidine-1-carboxylate (PubChem CID 155590712) has the molecular formula C26H34N4O3 and a molecular weight of 450.58 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(5-cyclohexylpyrimidin-2-yl)methyl-phenylcarbamoyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(5-cyclohexylpyrimidin-2-yl)methyl-phenylcarbamoyl]azetidine-1-carboxylate
PubChem CID155590712
Molecular FormulaC26H34N4O3
Molecular Weight450.58 g/mol
Exact Mass450.26
IUPAC Nametert-butyl (2R)-2-[(5-cyclohexylpyrimidin-2-yl)methyl-phenylcarbamoyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H]1C(=O)N(Cc1ncc(C2CCCCC2)cn1)c1ccccc1
InChIInChI=1S/C26H34N4O3/c1-26(2,3)33-25(32)29-15-14-22(29)24(31)30(21-12-8-5-9-13-21)18-23-27-16-20(17-28-23)19-10-6-4-7-11-19/h5,8-9,12-13,16-17,19,22H,4,6-7,10-11,14-15,18H2,1-3H3/t22-/m1/s1
InChIKeyVUCZFUDIGOYHOA-JOCHJYFZSA-N
XLogP5.07
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.58
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(5-cyclohexylpyrimidin-2-yl)methyl-phenylcarbamoyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[(5-cyclohexylpyrimidin-2-yl)methyl-phenylcarbamoyl]azetidine-1-carboxylate (CID 155590712) is tert-butyl (2R)-2-[(5-cyclohexylpyrimidin-2-yl)methyl-phenylcarbamoyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[(5-cyclohexylpyrimidin-2-yl)methyl-phenylcarbamoyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[(5-cyclohexylpyrimidin-2-yl)methyl-phenylcarbamoyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H]1C(=O)N(Cc1ncc(C2CCCCC2)cn1)c1ccccc1.
What is the InChIKey of tert-butyl (2R)-2-[(5-cyclohexylpyrimidin-2-yl)methyl-phenylcarbamoyl]azetidine-1-carboxylate?
The InChIKey is VUCZFUDIGOYHOA-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H34N4O3/c1-26(2,3)33-25(32)29-15-14-22(29)24(31)30(21-12-8-5-9-13-21)18-23-27-16-20(17-28-23)19-10-6-4-7-11-19/h5,8-9,12-13,16-17,19,22H,4,6-7,10-11,14-15,18H2,1-3H3/t22-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[(5-cyclohexylpyrimidin-2-yl)methyl-phenylcarbamoyl]azetidine-1-carboxylate?
tert-butyl (2R)-2-[(5-cyclohexylpyrimidin-2-yl)methyl-phenylcarbamoyl]azetidine-1-carboxylate has a molecular weight of 450.58 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(5-cyclohexylpyrimidin-2-yl)methyl-phenylcarbamoyl]azetidine-1-carboxylate is sourced from PubChem (CID 155590712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).