tert-butyl 6-methyl-2-[(3R)-pyrrolidin-3-yl]oxy-5-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]cyclohexa-1,3-diene-1-carboxylate

C28H44BNO5 — CID 159928318

IUPACtert-butyl 6-methyl-2-[(3R)-pyrrolidin-3-yl]oxy-5-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]cyclohexa-1,3-diene-1-carboxylate
SMILESCC1C(C(=O)OC(C)(C)C)=C(O[C@@H]2CCNC2)C=CC1CCB1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C28H44BNO5/c1-17-18(10-12-29-34-23-15-19-14-22(27(19,5)6)28(23,7)35-29)8-9-21(32-20-11-13-30-16-20)24(17)25(31)33-26(2,3)4/h8-9,17-20,22-23,30H,10-16H2,1-7H3/t17?,18?,19-,20+,22-,23+,28-/m0/s1
InChIKeyQNLXWKBITXEWEH-VEVJZCNTSA-N
MW485.47 g/mol
LogP4.90
Rot. Bonds6

About tert-butyl 6-methyl-2-[(3R)-pyrrolidin-3-yl]oxy-5-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]cyclohexa-1,3-diene-1-carboxylate

tert-butyl 6-methyl-2-[(3R)-pyrrolidin-3-yl]oxy-5-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]cyclohexa-1,3-diene-1-carboxylate (PubChem CID 159928318) has the molecular formula C28H44BNO5 and a molecular weight of 485.47 g/mol. Its IUPAC name is tert-butyl 6-methyl-2-[(3R)-pyrrolidin-3-yl]oxy-5-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]cyclohexa-1,3-diene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-methyl-2-[(3R)-pyrrolidin-3-yl]oxy-5-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]cyclohexa-1,3-diene-1-carboxylate
PubChem CID159928318
Molecular FormulaC28H44BNO5
Molecular Weight485.47 g/mol
Exact Mass485.33
IUPAC Nametert-butyl 6-methyl-2-[(3R)-pyrrolidin-3-yl]oxy-5-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]cyclohexa-1,3-diene-1-carboxylate
SMILESCC1C(C(=O)OC(C)(C)C)=C(O[C@@H]2CCNC2)C=CC1CCB1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C28H44BNO5/c1-17-18(10-12-29-34-23-15-19-14-22(27(19,5)6)28(23,7)35-29)8-9-21(32-20-11-13-30-16-20)24(17)25(31)33-26(2,3)4/h8-9,17-20,22-23,30H,10-16H2,1-7H3/t17?,18?,19-,20+,22-,23+,28-/m0/s1
InChIKeyQNLXWKBITXEWEH-VEVJZCNTSA-N
XLogP4.90
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.47
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 6-methyl-2-[(3R)-pyrrolidin-3-yl]oxy-5-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]cyclohexa-1,3-diene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-methyl-2-[(3R)-pyrrolidin-3-yl]oxy-5-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]cyclohexa-1,3-diene-1-carboxylate?
The IUPAC name of tert-butyl 6-methyl-2-[(3R)-pyrrolidin-3-yl]oxy-5-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]cyclohexa-1,3-diene-1-carboxylate (CID 159928318) is tert-butyl 6-methyl-2-[(3R)-pyrrolidin-3-yl]oxy-5-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]cyclohexa-1,3-diene-1-carboxylate.
What is the SMILES notation for tert-butyl 6-methyl-2-[(3R)-pyrrolidin-3-yl]oxy-5-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]cyclohexa-1,3-diene-1-carboxylate?
The canonical SMILES for tert-butyl 6-methyl-2-[(3R)-pyrrolidin-3-yl]oxy-5-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]cyclohexa-1,3-diene-1-carboxylate is CC1C(C(=O)OC(C)(C)C)=C(O[C@@H]2CCNC2)C=CC1CCB1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.
What is the InChIKey of tert-butyl 6-methyl-2-[(3R)-pyrrolidin-3-yl]oxy-5-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]cyclohexa-1,3-diene-1-carboxylate?
The InChIKey is QNLXWKBITXEWEH-VEVJZCNTSA-N. The full InChI is InChI=1S/C28H44BNO5/c1-17-18(10-12-29-34-23-15-19-14-22(27(19,5)6)28(23,7)35-29)8-9-21(32-20-11-13-30-16-20)24(17)25(31)33-26(2,3)4/h8-9,17-20,22-23,30H,10-16H2,1-7H3/t17?,18?,19-,20+,22-,23+,28-/m0/s1.
What are the key properties of tert-butyl 6-methyl-2-[(3R)-pyrrolidin-3-yl]oxy-5-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]cyclohexa-1,3-diene-1-carboxylate?
tert-butyl 6-methyl-2-[(3R)-pyrrolidin-3-yl]oxy-5-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]cyclohexa-1,3-diene-1-carboxylate has a molecular weight of 485.47 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-methyl-2-[(3R)-pyrrolidin-3-yl]oxy-5-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]cyclohexa-1,3-diene-1-carboxylate is sourced from PubChem (CID 159928318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).