tert-butyl 3-[(2R)-2-amino-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methoxybenzoate

C24H36BNO5 — CID 154720180

IUPACtert-butyl 3-[(2R)-2-amino-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methoxybenzoate
SMILESCOc1c(C[C@H](N)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cccc1C(=O)OC(C)(C)C
InChIInChI=1S/C24H36BNO5/c1-22(2,3)29-21(27)16-10-8-9-14(20(16)28-7)11-19(26)25-30-18-13-15-12-17(23(15,4)5)24(18,6)31-25/h8-10,15,17-19H,11-13,26H2,1-7H3/t15-,17-,18+,19-,24-/m0/s1
InChIKeyFKLAMJVJFKUNEZ-VIMSGSBQSA-N
MW429.37 g/mol
LogP3.79
Rot. Bonds5

About tert-butyl 3-[(2R)-2-amino-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methoxybenzoate

tert-butyl 3-[(2R)-2-amino-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methoxybenzoate (PubChem CID 154720180) has the molecular formula C24H36BNO5 and a molecular weight of 429.37 g/mol. Its IUPAC name is tert-butyl 3-[(2R)-2-amino-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methoxybenzoate.

Molecular Properties

Compound Nametert-butyl 3-[(2R)-2-amino-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methoxybenzoate
PubChem CID154720180
Molecular FormulaC24H36BNO5
Molecular Weight429.37 g/mol
Exact Mass429.27
IUPAC Nametert-butyl 3-[(2R)-2-amino-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methoxybenzoate
SMILESCOc1c(C[C@H](N)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cccc1C(=O)OC(C)(C)C
InChIInChI=1S/C24H36BNO5/c1-22(2,3)29-21(27)16-10-8-9-14(20(16)28-7)11-19(26)25-30-18-13-15-12-17(23(15,4)5)24(18,6)31-25/h8-10,15,17-19H,11-13,26H2,1-7H3/t15-,17-,18+,19-,24-/m0/s1
InChIKeyFKLAMJVJFKUNEZ-VIMSGSBQSA-N
XLogP3.79
TPSA80.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.37
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[(2R)-2-amino-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methoxybenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2R)-2-amino-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methoxybenzoate?
The IUPAC name of tert-butyl 3-[(2R)-2-amino-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methoxybenzoate (CID 154720180) is tert-butyl 3-[(2R)-2-amino-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methoxybenzoate.
What is the SMILES notation for tert-butyl 3-[(2R)-2-amino-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methoxybenzoate?
The canonical SMILES for tert-butyl 3-[(2R)-2-amino-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methoxybenzoate is COc1c(C[C@H](N)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cccc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[(2R)-2-amino-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methoxybenzoate?
The InChIKey is FKLAMJVJFKUNEZ-VIMSGSBQSA-N. The full InChI is InChI=1S/C24H36BNO5/c1-22(2,3)29-21(27)16-10-8-9-14(20(16)28-7)11-19(26)25-30-18-13-15-12-17(23(15,4)5)24(18,6)31-25/h8-10,15,17-19H,11-13,26H2,1-7H3/t15-,17-,18+,19-,24-/m0/s1.
What are the key properties of tert-butyl 3-[(2R)-2-amino-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methoxybenzoate?
tert-butyl 3-[(2R)-2-amino-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methoxybenzoate has a molecular weight of 429.37 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2R)-2-amino-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-methoxybenzoate is sourced from PubChem (CID 154720180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).