CID 153342302

C15H26BN3O7 — CID 153342302

IUPAC—
SMILESCCC.CO.[B][C@@](O)(OC(=O)CN)C1CCC(n2ccc(=O)[nH]c2=O)O1
InChIInChI=1S/C11H14BN3O6.C3H8.CH4O/c12-11(19,21-9(17)5-13)6-1-2-8(20-6)15-4-3-7(16)14-10(15)18;1-3-2;1-2/h3-4,6,8,19H,1-2,5,13H2,(H,14,16,18);3H2,1-2H3;2H,1H3/t6?,8?,11-;;/m0../s1
InChIKeyKNDRCRGXWAVFFR-QNWHIKICSA-N
MW371.20 g/mol
LogP-1.44
Rot. Bonds4

About CID 153342302

CID 153342302 (PubChem CID 153342302) has the molecular formula C15H26BN3O7 and a molecular weight of 371.20 g/mol.

Molecular Properties

Compound NameCID 153342302
PubChem CID153342302
Molecular FormulaC15H26BN3O7
Molecular Weight371.20 g/mol
Exact Mass371.19
IUPAC Name—
SMILESCCC.CO.[B][C@@](O)(OC(=O)CN)C1CCC(n2ccc(=O)[nH]c2=O)O1
InChIInChI=1S/C11H14BN3O6.C3H8.CH4O/c12-11(19,21-9(17)5-13)6-1-2-8(20-6)15-4-3-7(16)14-10(15)18;1-3-2;1-2/h3-4,6,8,19H,1-2,5,13H2,(H,14,16,18);3H2,1-2H3;2H,1H3/t6?,8?,11-;;/m0../s1
InChIKeyKNDRCRGXWAVFFR-QNWHIKICSA-N
XLogP-1.44
TPSA156.87 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.20
LogP ≤ 5-1.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[[5-(5-ethynyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]-dihydroxymethyl] 2-aminoacetate;propane
CID 171528611
1-[(5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;methanol
CID 178082525
5-(2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde;methanol
CID 169252397
CID 171528782
CID 171528782
methanol;1-[(2R,5S)-5-(methoxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 145071309
CID 171528559
CID 171528559
ethane;1-[(5S)-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;propane-2,2-diol
CID 163227427
1-[5-(2-hydroxyethyl)oxolan-2-yl]pyrimidine-2,4-dione;methanol
CID 178082493
(2S,5S)-5-(2,4-dioxopyrimidin-1-yl)oxolane-2-carboxylic acid
CID 23268762
5-(2,4-dioxopyrimidin-1-yl)oxolane-2-carbaldehyde;ethane;2-methoxy-2-methylpropane;propane-2,2-diol
CID 156804182
[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 1-propan-2-yloxycyclohexane-1-carboxylate
CID 172580603
[(E)-2-[5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethenyl]-hydroxy-dimethoxyphosphanium
CID 142554941

Frequently Asked Questions

What is the IUPAC name of CID 153342302?
The IUPAC name of CID 153342302 (CID 153342302) is not available.
What is the SMILES notation for CID 153342302?
The canonical SMILES for CID 153342302 is CCC.CO.[B][C@@](O)(OC(=O)CN)C1CCC(n2ccc(=O)[nH]c2=O)O1.
What is the InChIKey of CID 153342302?
The InChIKey is KNDRCRGXWAVFFR-QNWHIKICSA-N. The full InChI is InChI=1S/C11H14BN3O6.C3H8.CH4O/c12-11(19,21-9(17)5-13)6-1-2-8(20-6)15-4-3-7(16)14-10(15)18;1-3-2;1-2/h3-4,6,8,19H,1-2,5,13H2,(H,14,16,18);3H2,1-2H3;2H,1H3/t6?,8?,11-;;/m0../s1.
What are the key properties of CID 153342302?
CID 153342302 has a molecular weight of 371.20 g/mol, XLogP of -1.44, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153342302 is sourced from PubChem (CID 153342302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).