tert-butyl 6-[1-[(1S,3R)-3-azidocyclopentanecarbonyl]azetidin-3-yl]oxy-3-[2-[(1S,2S,6R,8S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methylbenzoate

C32H45BN4O6 — CID 160880065

IUPACtert-butyl 6-[1-[(1S,3R)-3-azidocyclopentanecarbonyl]azetidin-3-yl]oxy-3-[2-[(1S,2S,6R,8S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methylbenzoate
SMILESCc1c(CCB2O[C@H]3[C@H]4C[C@@H](C[C@H]3O2)C4(C)C)ccc(OC2CN(C(=O)[C@H]3CC[C@@H](N=[N+]=[N-])C3)C2)c1C(=O)OC(C)(C)C
InChIInChI=1S/C32H45BN4O6/c1-18-19(11-12-33-42-26-15-21-14-24(28(26)43-33)32(21,5)6)8-10-25(27(18)30(39)41-31(2,3)4)40-23-16-37(17-23)29(38)20-7-9-22(13-20)35-36-34/h8,10,20-24,26,28H,7,9,11-17H2,1-6H3/t20-,21-,22+,24+,26+,28-/m0/s1
InChIKeySMXKNIFCFPOWBN-ZTQBNSSLSA-N
MW592.55 g/mol
LogP5.90
Rot. Bonds8

About tert-butyl 6-[1-[(1S,3R)-3-azidocyclopentanecarbonyl]azetidin-3-yl]oxy-3-[2-[(1S,2S,6R,8S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methylbenzoate

tert-butyl 6-[1-[(1S,3R)-3-azidocyclopentanecarbonyl]azetidin-3-yl]oxy-3-[2-[(1S,2S,6R,8S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methylbenzoate (PubChem CID 160880065) has the molecular formula C32H45BN4O6 and a molecular weight of 592.55 g/mol. Its IUPAC name is tert-butyl 6-[1-[(1S,3R)-3-azidocyclopentanecarbonyl]azetidin-3-yl]oxy-3-[2-[(1S,2S,6R,8S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methylbenzoate.

Molecular Properties

Compound Nametert-butyl 6-[1-[(1S,3R)-3-azidocyclopentanecarbonyl]azetidin-3-yl]oxy-3-[2-[(1S,2S,6R,8S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methylbenzoate
PubChem CID160880065
Molecular FormulaC32H45BN4O6
Molecular Weight592.55 g/mol
Exact Mass592.34
IUPAC Nametert-butyl 6-[1-[(1S,3R)-3-azidocyclopentanecarbonyl]azetidin-3-yl]oxy-3-[2-[(1S,2S,6R,8S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methylbenzoate
SMILESCc1c(CCB2O[C@H]3[C@H]4C[C@@H](C[C@H]3O2)C4(C)C)ccc(OC2CN(C(=O)[C@H]3CC[C@@H](N=[N+]=[N-])C3)C2)c1C(=O)OC(C)(C)C
InChIInChI=1S/C32H45BN4O6/c1-18-19(11-12-33-42-26-15-21-14-24(28(26)43-33)32(21,5)6)8-10-25(27(18)30(39)41-31(2,3)4)40-23-16-37(17-23)29(38)20-7-9-22(13-20)35-36-34/h8,10,20-24,26,28H,7,9,11-17H2,1-6H3/t20-,21-,22+,24+,26+,28-/m0/s1
InChIKeySMXKNIFCFPOWBN-ZTQBNSSLSA-N
XLogP5.90
TPSA123.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.55
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze tert-butyl 6-[1-[(1S,3R)-3-azidocyclopentanecarbonyl]azetidin-3-yl]oxy-3-[2-[(1S,2S,6R,8S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[1-[(1S,3R)-3-azidocyclopentanecarbonyl]azetidin-3-yl]oxy-3-[2-[(1S,2S,6R,8S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methylbenzoate?
The IUPAC name of tert-butyl 6-[1-[(1S,3R)-3-azidocyclopentanecarbonyl]azetidin-3-yl]oxy-3-[2-[(1S,2S,6R,8S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methylbenzoate (CID 160880065) is tert-butyl 6-[1-[(1S,3R)-3-azidocyclopentanecarbonyl]azetidin-3-yl]oxy-3-[2-[(1S,2S,6R,8S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methylbenzoate.
What is the SMILES notation for tert-butyl 6-[1-[(1S,3R)-3-azidocyclopentanecarbonyl]azetidin-3-yl]oxy-3-[2-[(1S,2S,6R,8S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methylbenzoate?
The canonical SMILES for tert-butyl 6-[1-[(1S,3R)-3-azidocyclopentanecarbonyl]azetidin-3-yl]oxy-3-[2-[(1S,2S,6R,8S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methylbenzoate is Cc1c(CCB2O[C@H]3[C@H]4C[C@@H](C[C@H]3O2)C4(C)C)ccc(OC2CN(C(=O)[C@H]3CC[C@@H](N=[N+]=[N-])C3)C2)c1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 6-[1-[(1S,3R)-3-azidocyclopentanecarbonyl]azetidin-3-yl]oxy-3-[2-[(1S,2S,6R,8S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methylbenzoate?
The InChIKey is SMXKNIFCFPOWBN-ZTQBNSSLSA-N. The full InChI is InChI=1S/C32H45BN4O6/c1-18-19(11-12-33-42-26-15-21-14-24(28(26)43-33)32(21,5)6)8-10-25(27(18)30(39)41-31(2,3)4)40-23-16-37(17-23)29(38)20-7-9-22(13-20)35-36-34/h8,10,20-24,26,28H,7,9,11-17H2,1-6H3/t20-,21-,22+,24+,26+,28-/m0/s1.
What are the key properties of tert-butyl 6-[1-[(1S,3R)-3-azidocyclopentanecarbonyl]azetidin-3-yl]oxy-3-[2-[(1S,2S,6R,8S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methylbenzoate?
tert-butyl 6-[1-[(1S,3R)-3-azidocyclopentanecarbonyl]azetidin-3-yl]oxy-3-[2-[(1S,2S,6R,8S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methylbenzoate has a molecular weight of 592.55 g/mol, XLogP of 5.90, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[1-[(1S,3R)-3-azidocyclopentanecarbonyl]azetidin-3-yl]oxy-3-[2-[(1S,2S,6R,8S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methylbenzoate is sourced from PubChem (CID 160880065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).