(2-methyl-1-propan-2-yloxycarbonyloxypropan-2-yl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate

C20H26N2O5 — CID 141497439

IUPAC(2-methyl-1-propan-2-yloxycarbonyloxypropan-2-yl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
SMILESCC(C)OC(=O)OCC(C)(C)OC(=O)c1cncn1[C@H](C)c1ccccc1
InChIInChI=1S/C20H26N2O5/c1-14(2)26-19(24)25-12-20(4,5)27-18(23)17-11-21-13-22(17)15(3)16-9-7-6-8-10-16/h6-11,13-15H,12H2,1-5H3/t15-/m1/s1
InChIKeyBTCKMDPDJNOPHB-OAHLLOKOSA-N
MW374.44 g/mol
LogP3.99
Rot. Bonds7

About (2-methyl-1-propan-2-yloxycarbonyloxypropan-2-yl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate

(2-methyl-1-propan-2-yloxycarbonyloxypropan-2-yl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate (PubChem CID 141497439) has the molecular formula C20H26N2O5 and a molecular weight of 374.44 g/mol. Its IUPAC name is (2-methyl-1-propan-2-yloxycarbonyloxypropan-2-yl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate.

Molecular Properties

Compound Name(2-methyl-1-propan-2-yloxycarbonyloxypropan-2-yl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
PubChem CID141497439
Molecular FormulaC20H26N2O5
Molecular Weight374.44 g/mol
Exact Mass374.18
IUPAC Name(2-methyl-1-propan-2-yloxycarbonyloxypropan-2-yl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
SMILESCC(C)OC(=O)OCC(C)(C)OC(=O)c1cncn1[C@H](C)c1ccccc1
InChIInChI=1S/C20H26N2O5/c1-14(2)26-19(24)25-12-20(4,5)27-18(23)17-11-21-13-22(17)15(3)16-9-7-6-8-10-16/h6-11,13-15H,12H2,1-5H3/t15-/m1/s1
InChIKeyBTCKMDPDJNOPHB-OAHLLOKOSA-N
XLogP3.99
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-1-propan-2-yloxycarbonyloxypropan-2-yl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate?
The IUPAC name of (2-methyl-1-propan-2-yloxycarbonyloxypropan-2-yl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate (CID 141497439) is (2-methyl-1-propan-2-yloxycarbonyloxypropan-2-yl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate.
What is the SMILES notation for (2-methyl-1-propan-2-yloxycarbonyloxypropan-2-yl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate?
The canonical SMILES for (2-methyl-1-propan-2-yloxycarbonyloxypropan-2-yl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate is CC(C)OC(=O)OCC(C)(C)OC(=O)c1cncn1[C@H](C)c1ccccc1.
What is the InChIKey of (2-methyl-1-propan-2-yloxycarbonyloxypropan-2-yl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate?
The InChIKey is BTCKMDPDJNOPHB-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H26N2O5/c1-14(2)26-19(24)25-12-20(4,5)27-18(23)17-11-21-13-22(17)15(3)16-9-7-6-8-10-16/h6-11,13-15H,12H2,1-5H3/t15-/m1/s1.
What are the key properties of (2-methyl-1-propan-2-yloxycarbonyloxypropan-2-yl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate?
(2-methyl-1-propan-2-yloxycarbonyloxypropan-2-yl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate has a molecular weight of 374.44 g/mol, XLogP of 3.99, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1-propan-2-yloxycarbonyloxypropan-2-yl) 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate is sourced from PubChem (CID 141497439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).