tert-butyl 6-[1-(4H-imidazole-5-carbonyl)azetidin-3-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate

About tert-butyl 6-[1-(4H-imidazole-5-carbonyl)azetidin-3-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate

tert-butyl 6-[1-(4H-imidazole-5-carbonyl)azetidin-3-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate (PubChem CID 157352180) has the molecular formula C35H48BN3O9 and a molecular weight of 665.59 g/mol. Its IUPAC name is tert-butyl 6-[1-(4H-imidazole-5-carbonyl)azetidin-3-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate.

Molecular Properties

Compound Name	tert-butyl 6-[1-(4H-imidazole-5-carbonyl)azetidin-3-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate
PubChem CID	157352180
Molecular Formula	C35H48BN3O9
Molecular Weight	665.59 g/mol
Exact Mass	665.35
IUPAC Name	tert-butyl 6-[1-(4H-imidazole-5-carbonyl)azetidin-3-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate
SMILES	CC(C)(C)OC(=O)Oc1c(CCB2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)ccc(OC2CN(C(=O)C3=NC=NC3)C2)c1C(=O)OC(C)(C)C
InChI	InChI=1S/C35H48BN3O9/c1-32(2,3)45-30(41)27-24(43-22-17-39(18-22)29(40)23-16-37-19-38-23)11-10-20(28(27)44-31(42)46-33(4,5)6)12-13-36-47-26-15-21-14-25(34(21,7)8)35(26,9)48-36/h10-11,19,21-22,25-26H,12-18H2,1-9H3/t21-,25-,26+,35-/m0/s1
InChIKey	BHQXWQCBHQDDFZ-ZQIUNXSQSA-N
XLogP	5.30
TPSA	134.55 Å²
H-Bond Donors
H-Bond Acceptors	11
Rotatable Bonds	8
Heavy Atoms	48
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	665.59
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[1-(4H-imidazole-5-carbonyl)azetidin-3-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate?

The IUPAC name of tert-butyl 6-[1-(4H-imidazole-5-carbonyl)azetidin-3-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate (CID 157352180) is tert-butyl 6-[1-(4H-imidazole-5-carbonyl)azetidin-3-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate.

What is the SMILES notation for tert-butyl 6-[1-(4H-imidazole-5-carbonyl)azetidin-3-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate?

The canonical SMILES for tert-butyl 6-[1-(4H-imidazole-5-carbonyl)azetidin-3-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate is CC(C)(C)OC(=O)Oc1c(CCB2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)ccc(OC2CN(C(=O)C3=NC=NC3)C2)c1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 6-[1-(4H-imidazole-5-carbonyl)azetidin-3-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate?

The InChIKey is BHQXWQCBHQDDFZ-ZQIUNXSQSA-N. The full InChI is InChI=1S/C35H48BN3O9/c1-32(2,3)45-30(41)27-24(43-22-17-39(18-22)29(40)23-16-37-19-38-23)11-10-20(28(27)44-31(42)46-33(4,5)6)12-13-36-47-26-15-21-14-25(34(21,7)8)35(26,9)48-36/h10-11,19,21-22,25-26H,12-18H2,1-9H3/t21-,25-,26+,35-/m0/s1.

What are the key properties of tert-butyl 6-[1-(4H-imidazole-5-carbonyl)azetidin-3-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate?

tert-butyl 6-[1-(4H-imidazole-5-carbonyl)azetidin-3-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate has a molecular weight of 665.59 g/mol, XLogP of 5.30, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[1-(4H-imidazole-5-carbonyl)azetidin-3-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate is sourced from PubChem (CID 157352180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).