3-methyl-1-[(2S)-2-[C-methyl-N-[(E)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-1-enyl]carbonimidoyl]pyrrolidin-1-yl]butan-1-one

C26H39BN2O3 — CID 89010793

IUPAC3-methyl-1-[(2S)-2-[C-methyl-N-[(E)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-1-enyl]carbonimidoyl]pyrrolidin-1-yl]butan-1-one
SMILESC/C(=C\N=C(/C)[C@@H]1CCCN1C(=O)CC(C)C)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C26H39BN2O3/c1-18(2)16-24(30)29-15-9-10-23(29)20(4)28-17-19(3)21-11-13-22(14-12-21)27-31-25(5,6)26(7,8)32-27/h11-14,17-18,23H,9-10,15-16H2,1-8H3/b19-17+,28-20+/t23-/m0/s1
InChIKeyDHAJQTJZLFPCGT-CQBURSIGSA-N
MW438.42 g/mol
LogP4.84
Rot. Bonds6

About 3-methyl-1-[(2S)-2-[C-methyl-N-[(E)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-1-enyl]carbonimidoyl]pyrrolidin-1-yl]butan-1-one

3-methyl-1-[(2S)-2-[C-methyl-N-[(E)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-1-enyl]carbonimidoyl]pyrrolidin-1-yl]butan-1-one (PubChem CID 89010793) has the molecular formula C26H39BN2O3 and a molecular weight of 438.42 g/mol. Its IUPAC name is 3-methyl-1-[(2S)-2-[C-methyl-N-[(E)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-1-enyl]carbonimidoyl]pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[(2S)-2-[C-methyl-N-[(E)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-1-enyl]carbonimidoyl]pyrrolidin-1-yl]butan-1-one
PubChem CID89010793
Molecular FormulaC26H39BN2O3
Molecular Weight438.42 g/mol
Exact Mass438.31
IUPAC Name3-methyl-1-[(2S)-2-[C-methyl-N-[(E)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-1-enyl]carbonimidoyl]pyrrolidin-1-yl]butan-1-one
SMILESC/C(=C\N=C(/C)[C@@H]1CCCN1C(=O)CC(C)C)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C26H39BN2O3/c1-18(2)16-24(30)29-15-9-10-23(29)20(4)28-17-19(3)21-11-13-22(14-12-21)27-31-25(5,6)26(7,8)32-27/h11-14,17-18,23H,9-10,15-16H2,1-8H3/b19-17+,28-20+/t23-/m0/s1
InChIKeyDHAJQTJZLFPCGT-CQBURSIGSA-N
XLogP4.84
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.42
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(2S)-2-[C-methyl-N-[(E)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-1-enyl]carbonimidoyl]pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 3-methyl-1-[(2S)-2-[C-methyl-N-[(E)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-1-enyl]carbonimidoyl]pyrrolidin-1-yl]butan-1-one (CID 89010793) is 3-methyl-1-[(2S)-2-[C-methyl-N-[(E)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-1-enyl]carbonimidoyl]pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 3-methyl-1-[(2S)-2-[C-methyl-N-[(E)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-1-enyl]carbonimidoyl]pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 3-methyl-1-[(2S)-2-[C-methyl-N-[(E)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-1-enyl]carbonimidoyl]pyrrolidin-1-yl]butan-1-one is C/C(=C\N=C(/C)[C@@H]1CCCN1C(=O)CC(C)C)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of 3-methyl-1-[(2S)-2-[C-methyl-N-[(E)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-1-enyl]carbonimidoyl]pyrrolidin-1-yl]butan-1-one?
The InChIKey is DHAJQTJZLFPCGT-CQBURSIGSA-N. The full InChI is InChI=1S/C26H39BN2O3/c1-18(2)16-24(30)29-15-9-10-23(29)20(4)28-17-19(3)21-11-13-22(14-12-21)27-31-25(5,6)26(7,8)32-27/h11-14,17-18,23H,9-10,15-16H2,1-8H3/b19-17+,28-20+/t23-/m0/s1.
What are the key properties of 3-methyl-1-[(2S)-2-[C-methyl-N-[(E)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-1-enyl]carbonimidoyl]pyrrolidin-1-yl]butan-1-one?
3-methyl-1-[(2S)-2-[C-methyl-N-[(E)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-1-enyl]carbonimidoyl]pyrrolidin-1-yl]butan-1-one has a molecular weight of 438.42 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(2S)-2-[C-methyl-N-[(E)-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-1-enyl]carbonimidoyl]pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 89010793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).