tert-butyl 6-[1-(1H-imidazole-2-carbonyl)azetidin-3-yl]oxy-2-methyl-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-(1H-imidazole-2-carbonyl)azetidin-3-yl]oxy-2-methyl-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-(1H-imidazole-2-carbonyl)azetidin-3-yl]oxy-2-methyl-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 162098567) has the molecular formula C31H42BN3O6 and a molecular weight of 563.50 g/mol. Its IUPAC name is tert-butyl 6-[1-(1H-imidazole-2-carbonyl)azetidin-3-yl]oxy-2-methyl-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-(1H-imidazole-2-carbonyl)azetidin-3-yl]oxy-2-methyl-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	162098567
Molecular Formula	C31H42BN3O6
Molecular Weight	563.50 g/mol
Exact Mass	563.32
IUPAC Name	tert-butyl 6-[1-(1H-imidazole-2-carbonyl)azetidin-3-yl]oxy-2-methyl-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	Cc1c(CCB2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)ccc(OC2CN(C(=O)c3ncc[nH]3)C2)c1C(=O)OC(C)(C)C
InChI	InChI=1S/C31H42BN3O6/c1-18-19(10-11-32-40-24-15-20-14-23(30(20,5)6)31(24,7)41-32)8-9-22(25(18)28(37)39-29(2,3)4)38-21-16-35(17-21)27(36)26-33-12-13-34-26/h8-9,12-13,20-21,23-24H,10-11,14-17H2,1-7H3,(H,33,34)/t20-,23-,24+,31-/m0/s1
InChIKey	ZEOORJLLZHMJPU-QJIGHKLCSA-N
XLogP	4.85
TPSA	102.98 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.50
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[1-(1H-imidazole-2-carbonyl)azetidin-3-yl]oxy-2-methyl-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-(1H-imidazole-2-carbonyl)azetidin-3-yl]oxy-2-methyl-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 162098567) is tert-butyl 6-[1-(1H-imidazole-2-carbonyl)azetidin-3-yl]oxy-2-methyl-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-(1H-imidazole-2-carbonyl)azetidin-3-yl]oxy-2-methyl-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-(1H-imidazole-2-carbonyl)azetidin-3-yl]oxy-2-methyl-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 Cc1c(CCB2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)ccc(OC2CN(C(=O)c3ncc[nH]3)C2)c1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 6-[1-(1H-imidazole-2-carbonyl)azetidin-3-yl]oxy-2-methyl-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 ZEOORJLLZHMJPU-QJIGHKLCSA-N. The full InChI is InChI=1S/C31H42BN3O6/c1-18-19(10-11-32-40-24-15-20-14-23(30(20,5)6)31(24,7)41-32)8-9-22(25(18)28(37)39-29(2,3)4)38-21-16-35(17-21)27(36)26-33-12-13-34-26/h8-9,12-13,20-21,23-24H,10-11,14-17H2,1-7H3,(H,33,34)/t20-,23-,24+,31-/m0/s1.

What are the key properties of tert-butyl 6-[1-(1H-imidazole-2-carbonyl)azetidin-3-yl]oxy-2-methyl-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-(1H-imidazole-2-carbonyl)azetidin-3-yl]oxy-2-methyl-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 563.50 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[1-(1H-imidazole-2-carbonyl)azetidin-3-yl]oxy-2-methyl-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 162098567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).