(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

C23H32BN3O4 — CID 174029050

IUPAC(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
SMILESCC1(C)OB(c2ccc3oc(C4CCN(C[C@@H]5CCC(=O)N5)CC4)nc3c2)OC1(C)C
InChIInChI=1S/C23H32BN3O4/c1-22(2)23(3,4)31-24(30-22)16-5-7-19-18(13-16)26-21(29-19)15-9-11-27(12-10-15)14-17-6-8-20(28)25-17/h5,7,13,15,17H,6,8-12,14H2,1-4H3,(H,25,28)/t17-/m0/s1
InChIKeySDCNDJVPNNDTBY-KRWDZBQOSA-N
MW425.34 g/mol
LogP2.59
Rot. Bonds4

About (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

(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 (PubChem CID 174029050) has the molecular formula C23H32BN3O4 and a molecular weight of 425.34 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID174029050
Molecular FormulaC23H32BN3O4
Molecular Weight425.34 g/mol
Exact Mass425.25
IUPAC Name(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
SMILESCC1(C)OB(c2ccc3oc(C4CCN(C[C@@H]5CCC(=O)N5)CC4)nc3c2)OC1(C)C
InChIInChI=1S/C23H32BN3O4/c1-22(2)23(3,4)31-24(30-22)16-5-7-19-18(13-16)26-21(29-19)15-9-11-27(12-10-15)14-17-6-8-20(28)25-17/h5,7,13,15,17H,6,8-12,14H2,1-4H3,(H,25,28)/t17-/m0/s1
InChIKeySDCNDJVPNNDTBY-KRWDZBQOSA-N
XLogP2.59
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.34
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
N-cyclohexyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazol-2-amine
CID 68658124
2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole
CID 140812753
(5S)-5-[(4-methylpiperidin-1-yl)methyl]pyrrolidin-2-one
CID 67158038
2-[4-(5-methyl-1,3-benzoxazol-2-yl)piperidin-1-yl]ethanamine
CID 82167785
2-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole
CID 68572114
1-[4-(5-methyl-1,3-benzoxazol-2-yl)piperidin-1-yl]butan-2-amine
CID 82167787
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
3-[4-(5-fluoro-1,3-benzoxazol-2-yl)piperidin-1-yl]propanoic acid
CID 82167824
7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)chromen-2-one
CID 46781076
7-[[4-(5-chloro-1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 47045649
2-cyclopropyl-5-(2-methylpropyl)-1,3-benzoxazole
CID 82230675

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)OB(c2ccc3oc(C4CCN(C[C@@H]5CCC(=O)N5)CC4)nc3c2)OC1(C)C.
What is the InChIKey of (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?
The InChIKey is SDCNDJVPNNDTBY-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H32BN3O4/c1-22(2)23(3,4)31-24(30-22)16-5-7-19-18(13-16)26-21(29-19)15-9-11-27(12-10-15)14-17-6-8-20(28)25-17/h5,7,13,15,17H,6,8-12,14H2,1-4H3,(H,25,28)/t17-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 425.34 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 174029050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).