(5S)-1-methyl-5-[[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-yl]methylamino]methyl]pyrrolidin-2-one

C20H28BN3O4 — CID 174029095

IUPAC(5S)-1-methyl-5-[[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-yl]methylamino]methyl]pyrrolidin-2-one
SMILESCN1C(=O)CC[C@H]1CNCc1nc2cc(B3OC(C)(C)C(C)(C)O3)ccc2o1
InChIInChI=1S/C20H28BN3O4/c1-19(2)20(3,4)28-21(27-19)13-6-8-16-15(10-13)23-17(26-16)12-22-11-14-7-9-18(25)24(14)5/h6,8,10,14,22H,7,9,11-12H2,1-5H3/t14-/m0/s1
InChIKeyDNXOFJRGMFMNSP-AWEZNQCLSA-N
MW385.27 g/mol
LogP1.84
Rot. Bonds5

About (5S)-1-methyl-5-[[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-yl]methylamino]methyl]pyrrolidin-2-one

(5S)-1-methyl-5-[[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-yl]methylamino]methyl]pyrrolidin-2-one (PubChem CID 174029095) has the molecular formula C20H28BN3O4 and a molecular weight of 385.27 g/mol. Its IUPAC name is (5S)-1-methyl-5-[[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-yl]methylamino]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-1-methyl-5-[[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-yl]methylamino]methyl]pyrrolidin-2-one
PubChem CID174029095
Molecular FormulaC20H28BN3O4
Molecular Weight385.27 g/mol
Exact Mass385.22
IUPAC Name(5S)-1-methyl-5-[[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-yl]methylamino]methyl]pyrrolidin-2-one
SMILESCN1C(=O)CC[C@H]1CNCc1nc2cc(B3OC(C)(C)C(C)(C)O3)ccc2o1
InChIInChI=1S/C20H28BN3O4/c1-19(2)20(3,4)28-21(27-19)13-6-8-16-15(10-13)23-17(26-16)12-22-11-14-7-9-18(25)24(14)5/h6,8,10,14,22H,7,9,11-12H2,1-5H3/t14-/m0/s1
InChIKeyDNXOFJRGMFMNSP-AWEZNQCLSA-N
XLogP1.84
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.27
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5S)-1-methyl-5-[[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-yl]methylamino]methyl]pyrrolidin-2-one with MolForge

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Related Compounds

N-cyclohexyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-amine
CID 68658124
(5S)-5-[[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-yl]piperidin-1-yl]methyl]pyrrolidin-2-one
CID 174029050
5-[[(5-bromo-1,3-benzoxazol-2-yl)methylamino]methyl]pyrrolidin-2-one
CID 166151485
2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole
CID 140812753
1-cyclopropyl-N-[(5-methyl-1,3-benzoxazol-2-yl)methyl]methanamine
CID 60918378
2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole
CID 68572114
2-methyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,5-dihydropyridazin-3-one
CID 59232418
1-(1-methylpiperidin-4-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 171466617
1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole
CID 59276241
3-ethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-one
CID 171393377
4-(5-chloro-1,3-benzothiazol-2-yl)-1-methylpiperidin-2-one;1-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]piperidin-2-one
CID 165069963
1-[2-(2-ethyl-1,3-benzoxazol-5-yl)ethyl]pyrrolidin-2-one
CID 86283567

Frequently Asked Questions

What is the IUPAC name of (5S)-1-methyl-5-[[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-yl]methylamino]methyl]pyrrolidin-2-one?
The IUPAC name of (5S)-1-methyl-5-[[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-yl]methylamino]methyl]pyrrolidin-2-one (CID 174029095) is (5S)-1-methyl-5-[[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-yl]methylamino]methyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-1-methyl-5-[[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-yl]methylamino]methyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-1-methyl-5-[[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-yl]methylamino]methyl]pyrrolidin-2-one is CN1C(=O)CC[C@H]1CNCc1nc2cc(B3OC(C)(C)C(C)(C)O3)ccc2o1.
What is the InChIKey of (5S)-1-methyl-5-[[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-yl]methylamino]methyl]pyrrolidin-2-one?
The InChIKey is DNXOFJRGMFMNSP-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H28BN3O4/c1-19(2)20(3,4)28-21(27-19)13-6-8-16-15(10-13)23-17(26-16)12-22-11-14-7-9-18(25)24(14)5/h6,8,10,14,22H,7,9,11-12H2,1-5H3/t14-/m0/s1.
What are the key properties of (5S)-1-methyl-5-[[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-yl]methylamino]methyl]pyrrolidin-2-one?
(5S)-1-methyl-5-[[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-yl]methylamino]methyl]pyrrolidin-2-one has a molecular weight of 385.27 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-methyl-5-[[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-yl]methylamino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 174029095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).