methyl (4S)-4-acetamido-4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]butanoate

C22H29BN2O5 — CID 154714960

IUPACmethyl (4S)-4-acetamido-4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]butanoate
SMILESCOC(=O)CC[C@H](NC(C)=O)c1ccc2cc(B3OC(C)(C)C(C)(C)O3)ccc2n1
InChIInChI=1S/C22H29BN2O5/c1-14(26)24-18(11-12-20(27)28-6)19-9-7-15-13-16(8-10-17(15)25-19)23-29-21(2,3)22(4,5)30-23/h7-10,13,18H,11-12H2,1-6H3,(H,24,26)/t18-/m0/s1
InChIKeyAKJFHXSGEACXSS-SFHVURJKSA-N
MW412.30 g/mol
LogP2.66
Rot. Bonds6

About methyl (4S)-4-acetamido-4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]butanoate

methyl (4S)-4-acetamido-4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]butanoate (PubChem CID 154714960) has the molecular formula C22H29BN2O5 and a molecular weight of 412.30 g/mol. Its IUPAC name is methyl (4S)-4-acetamido-4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]butanoate.

Molecular Properties

Compound Namemethyl (4S)-4-acetamido-4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]butanoate
PubChem CID154714960
Molecular FormulaC22H29BN2O5
Molecular Weight412.30 g/mol
Exact Mass412.22
IUPAC Namemethyl (4S)-4-acetamido-4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]butanoate
SMILESCOC(=O)CC[C@H](NC(C)=O)c1ccc2cc(B3OC(C)(C)C(C)(C)O3)ccc2n1
InChIInChI=1S/C22H29BN2O5/c1-14(26)24-18(11-12-20(27)28-6)19-9-7-15-13-16(8-10-17(15)25-19)23-29-21(2,3)22(4,5)30-23/h7-10,13,18H,11-12H2,1-6H3,(H,24,26)/t18-/m0/s1
InChIKeyAKJFHXSGEACXSS-SFHVURJKSA-N
XLogP2.66
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.30
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-acetamido-4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]butanoate?
The IUPAC name of methyl (4S)-4-acetamido-4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]butanoate (CID 154714960) is methyl (4S)-4-acetamido-4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]butanoate.
What is the SMILES notation for methyl (4S)-4-acetamido-4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]butanoate?
The canonical SMILES for methyl (4S)-4-acetamido-4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]butanoate is COC(=O)CC[C@H](NC(C)=O)c1ccc2cc(B3OC(C)(C)C(C)(C)O3)ccc2n1.
What is the InChIKey of methyl (4S)-4-acetamido-4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]butanoate?
The InChIKey is AKJFHXSGEACXSS-SFHVURJKSA-N. The full InChI is InChI=1S/C22H29BN2O5/c1-14(26)24-18(11-12-20(27)28-6)19-9-7-15-13-16(8-10-17(15)25-19)23-29-21(2,3)22(4,5)30-23/h7-10,13,18H,11-12H2,1-6H3,(H,24,26)/t18-/m0/s1.
What are the key properties of methyl (4S)-4-acetamido-4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]butanoate?
methyl (4S)-4-acetamido-4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]butanoate has a molecular weight of 412.30 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-acetamido-4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]butanoate is sourced from PubChem (CID 154714960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).