CID 174064131

C20H20B4N2O4 — CID 174064131

IUPAC—
SMILES[B]C1([B])C(N2C(=O)c3ccccc3C2=O)C([B])([B])[C@H]2CN(C(=O)OC(C)(C)C)C[C@H]21
InChIInChI=1S/C20H20B4N2O4/c1-18(2,3)30-17(29)25-8-12-13(9-25)20(23,24)16(19(12,21)22)26-14(27)10-6-4-5-7-11(10)15(26)28/h4-7,12-13,16H,8-9H2,1-3H3/t12-,13+,16?
InChIKeySBCGOMNZALTZSE-OCZCAGDBSA-N
MW395.64 g/mol
LogP1.05
Rot. Bonds1

About CID 174064131

CID 174064131 (PubChem CID 174064131) has the molecular formula C20H20B4N2O4 and a molecular weight of 395.64 g/mol.

Molecular Properties

Compound NameCID 174064131
PubChem CID174064131
Molecular FormulaC20H20B4N2O4
Molecular Weight395.64 g/mol
Exact Mass396.18
IUPAC Name—
SMILES[B]C1([B])C(N2C(=O)c3ccccc3C2=O)C([B])([B])[C@H]2CN(C(=O)OC(C)(C)C)C[C@H]21
InChIInChI=1S/C20H20B4N2O4/c1-18(2,3)30-17(29)25-8-12-13(9-25)20(23,24)16(19(12,21)22)26-14(27)10-6-4-5-7-11(10)15(26)28/h4-7,12-13,16H,8-9H2,1-3H3/t12-,13+,16?
InChIKeySBCGOMNZALTZSE-OCZCAGDBSA-N
XLogP1.05
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.64
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 6-(1,3-dioxoisoindol-2-yl)-2-azaspiro[3.3]heptane-2-carboxylate
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tert-butyl (3R,5R)-3-(1,3-dioxoisoindol-2-yl)-5-hydroxypiperidine-1-carboxylate
CID 168827073
tert-butyl 4-[3-(1,3-dioxoisoindol-2-yl)azetidin-1-yl]piperidine-1-carboxylate
CID 166030831
tert-butyl 3-(2-phenylphenyl)azetidine-1-carboxylate
CID 153372613
tert-butyl (3aS,8bR)-4-oxo-1,3,3a,8b-tetrahydroindeno[1,2-c]pyrrole-2-carboxylate
CID 124704137
tert-butyl 3-(1,3-dioxoisoindol-2-yl)cyclobutane-1-carboxylate
CID 71304764
tert-butyl (3R)-3-[(1,3-dioxoisoindol-2-yl)methyl]piperidine-1-carboxylate
CID 146286092
tert-butyl 6-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 155752054
tert-butyl 3-aminopyrrolidine-1-carboxylate;2-methylisoindole-1,3-dione
CID 145219932
tert-butyl 4-[(1,3-dioxoisoindol-2-yl)methyl]-3-hydroxypiperidine-1-carboxylate
CID 70075562
tert-butyl 3-(dimethylamino)-5-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxopiperidine-1-carboxylate
CID 139343824
tert-butyl carbamate;2-(2,3-dihydro-1H-inden-2-yl)isoindole-1,3-dione;ethane
CID 143006218

Frequently Asked Questions

What is the IUPAC name of CID 174064131?
The IUPAC name of CID 174064131 (CID 174064131) is not available.
What is the SMILES notation for CID 174064131?
The canonical SMILES for CID 174064131 is [B]C1([B])C(N2C(=O)c3ccccc3C2=O)C([B])([B])[C@H]2CN(C(=O)OC(C)(C)C)C[C@H]21.
What is the InChIKey of CID 174064131?
The InChIKey is SBCGOMNZALTZSE-OCZCAGDBSA-N. The full InChI is InChI=1S/C20H20B4N2O4/c1-18(2,3)30-17(29)25-8-12-13(9-25)20(23,24)16(19(12,21)22)26-14(27)10-6-4-5-7-11(10)15(26)28/h4-7,12-13,16H,8-9H2,1-3H3/t12-,13+,16?.
What are the key properties of CID 174064131?
CID 174064131 has a molecular weight of 395.64 g/mol, XLogP of 1.05, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174064131 is sourced from PubChem (CID 174064131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).