methyl 2-[[2-[(1R,6S,8R)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]methyl-[2-[(2-methoxy-2-oxoethyl)-[[2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]methyl]amino]ethyl]amino]acetate

C41H56B2N2O8 — CID 145270608

IUPACmethyl 2-[[2-[(1R,6S,8R)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]methyl-[2-[(2-methoxy-2-oxoethyl)-[[2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]methyl]amino]ethyl]amino]acetate
SMILESCOC(=O)CN(CCN(CC(=O)OC)Cc1ccccc1B1O[C@H]2C[C@H]3C[C@H](C3(C)C)[C@@]2(C)O1)Cc1ccccc1B1OC2[C@H](C[C@H]3C[C@@H]2C3(C)C)O1
InChIInChI=1S/C41H56B2N2O8/c1-39(2)28-18-30(39)38-33(19-28)50-42(52-38)31-14-10-8-12-26(31)22-44(24-36(46)48-6)16-17-45(25-37(47)49-7)23-27-13-9-11-15-32(27)43-51-35-21-29-20-34(40(29,3)4)41(35,5)53-43/h8-15,28-30,33-35,38H,16-25H2,1-7H3/t28-,29-,30+,33+,34-,35+,38?,41-/m1/s1
InChIKeyYPBQUAMZOJDZGQ-BYTBXRSQSA-N
MW726.53 g/mol
LogP3.82
Rot. Bonds13

About methyl 2-[[2-[(1R,6S,8R)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]methyl-[2-[(2-methoxy-2-oxoethyl)-[[2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]methyl]amino]ethyl]amino]acetate

methyl 2-[[2-[(1R,6S,8R)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]methyl-[2-[(2-methoxy-2-oxoethyl)-[[2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]methyl]amino]ethyl]amino]acetate (PubChem CID 145270608) has the molecular formula C41H56B2N2O8 and a molecular weight of 726.53 g/mol. Its IUPAC name is methyl 2-[[2-[(1R,6S,8R)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]methyl-[2-[(2-methoxy-2-oxoethyl)-[[2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]methyl]amino]ethyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[(1R,6S,8R)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]methyl-[2-[(2-methoxy-2-oxoethyl)-[[2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]methyl]amino]ethyl]amino]acetate
PubChem CID145270608
Molecular FormulaC41H56B2N2O8
Molecular Weight726.53 g/mol
Exact Mass726.42
IUPAC Namemethyl 2-[[2-[(1R,6S,8R)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]methyl-[2-[(2-methoxy-2-oxoethyl)-[[2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]methyl]amino]ethyl]amino]acetate
SMILESCOC(=O)CN(CCN(CC(=O)OC)Cc1ccccc1B1O[C@H]2C[C@H]3C[C@H](C3(C)C)[C@@]2(C)O1)Cc1ccccc1B1OC2[C@H](C[C@H]3C[C@@H]2C3(C)C)O1
InChIInChI=1S/C41H56B2N2O8/c1-39(2)28-18-30(39)38-33(19-28)50-42(52-38)31-14-10-8-12-26(31)22-44(24-36(46)48-6)16-17-45(25-37(47)49-7)23-27-13-9-11-15-32(27)43-51-35-21-29-20-34(40(29,3)4)41(35,5)53-43/h8-15,28-30,33-35,38H,16-25H2,1-7H3/t28-,29-,30+,33+,34-,35+,38?,41-/m1/s1
InChIKeyYPBQUAMZOJDZGQ-BYTBXRSQSA-N
XLogP3.82
TPSA96.00 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500726.53
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 2-[[2-[(1R,6S,8R)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]methyl-[2-[(2-methoxy-2-oxoethyl)-[[2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]methyl]amino]ethyl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(1R,6S,8R)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]methyl-[2-[(2-methoxy-2-oxoethyl)-[[2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]methyl]amino]ethyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[(1R,6S,8R)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]methyl-[2-[(2-methoxy-2-oxoethyl)-[[2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]methyl]amino]ethyl]amino]acetate (CID 145270608) is methyl 2-[[2-[(1R,6S,8R)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]methyl-[2-[(2-methoxy-2-oxoethyl)-[[2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]methyl]amino]ethyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[(1R,6S,8R)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]methyl-[2-[(2-methoxy-2-oxoethyl)-[[2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]methyl]amino]ethyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[(1R,6S,8R)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]methyl-[2-[(2-methoxy-2-oxoethyl)-[[2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]methyl]amino]ethyl]amino]acetate is COC(=O)CN(CCN(CC(=O)OC)Cc1ccccc1B1O[C@H]2C[C@H]3C[C@H](C3(C)C)[C@@]2(C)O1)Cc1ccccc1B1OC2[C@H](C[C@H]3C[C@@H]2C3(C)C)O1.
What is the InChIKey of methyl 2-[[2-[(1R,6S,8R)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]methyl-[2-[(2-methoxy-2-oxoethyl)-[[2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]methyl]amino]ethyl]amino]acetate?
The InChIKey is YPBQUAMZOJDZGQ-BYTBXRSQSA-N. The full InChI is InChI=1S/C41H56B2N2O8/c1-39(2)28-18-30(39)38-33(19-28)50-42(52-38)31-14-10-8-12-26(31)22-44(24-36(46)48-6)16-17-45(25-37(47)49-7)23-27-13-9-11-15-32(27)43-51-35-21-29-20-34(40(29,3)4)41(35,5)53-43/h8-15,28-30,33-35,38H,16-25H2,1-7H3/t28-,29-,30+,33+,34-,35+,38?,41-/m1/s1.
What are the key properties of methyl 2-[[2-[(1R,6S,8R)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]methyl-[2-[(2-methoxy-2-oxoethyl)-[[2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]methyl]amino]ethyl]amino]acetate?
methyl 2-[[2-[(1R,6S,8R)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]methyl-[2-[(2-methoxy-2-oxoethyl)-[[2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]methyl]amino]ethyl]amino]acetate has a molecular weight of 726.53 g/mol, XLogP of 3.82, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(1R,6S,8R)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]methyl-[2-[(2-methoxy-2-oxoethyl)-[[2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]phenyl]methyl]amino]ethyl]amino]acetate is sourced from PubChem (CID 145270608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).