CID 59310885

C12H21BN2O4 — CID 59310885

IUPAC—
SMILES[B]CN(C)C(=O)C(C)(C)NC(=O)C(C)(C)C(=O)OC
InChIInChI=1S/C12H21BN2O4/c1-11(2,10(18)19-6)8(16)14-12(3,4)9(17)15(5)7-13/h7H2,1-6H3,(H,14,16)
InChIKeyMIFPJBLKHDKGTG-UHFFFAOYSA-N
MW268.12 g/mol
LogP-0.34
Rot. Bonds5

About CID 59310885

CID 59310885 (PubChem CID 59310885) has the molecular formula C12H21BN2O4 and a molecular weight of 268.12 g/mol.

Molecular Properties

Compound NameCID 59310885
PubChem CID59310885
Molecular FormulaC12H21BN2O4
Molecular Weight268.12 g/mol
Exact Mass268.16
IUPAC Name—
SMILES[B]CN(C)C(=O)C(C)(C)NC(=O)C(C)(C)C(=O)OC
InChIInChI=1S/C12H21BN2O4/c1-11(2,10(18)19-6)8(16)14-12(3,4)9(17)15(5)7-13/h7H2,1-6H3,(H,14,16)
InChIKeyMIFPJBLKHDKGTG-UHFFFAOYSA-N
XLogP-0.34
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.12
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

CID 59310763
CID 59310763
CID 59310827
CID 59310827
methyl 3-[tert-butyl(methyl)amino]-2,2-dimethyl-3-oxopropanoate
CID 115174771
methyl 2,2-dimethyl-3-[methyl(2-methylpropyl)amino]-3-oxopropanoate
CID 115174770
CID 91131464
CID 91131464
methyl 2,2-dimethyl-3-[methyl(4-methylpentyl)amino]-3-oxopropanoate
CID 115174897
methyl 2-methyl-2-(2-methylhydrazinyl)propanoate
CID 166887564
3-O-(3-methoxy-2,2-dimethyl-3-oxopropanoyl) 1-O-methyl 2,2-dimethylpropanedioate
CID 139054712
methyl 3-(benzylamino)-2,2-dimethyl-3-oxopropanoate
CID 15185516
N-(2-methoxyethyl)-N,2-dimethyl-2-(methylamino)propanamide
CID 62848180
methyl 2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-2-methylpropanoate
CID 115431856
3-methoxy-2,2-dimethyl-3-oxopropanoic acid;hydrochloride
CID 88675587

Frequently Asked Questions

What is the IUPAC name of CID 59310885?
The IUPAC name of CID 59310885 (CID 59310885) is not available.
What is the SMILES notation for CID 59310885?
The canonical SMILES for CID 59310885 is [B]CN(C)C(=O)C(C)(C)NC(=O)C(C)(C)C(=O)OC.
What is the InChIKey of CID 59310885?
The InChIKey is MIFPJBLKHDKGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BN2O4/c1-11(2,10(18)19-6)8(16)14-12(3,4)9(17)15(5)7-13/h7H2,1-6H3,(H,14,16).
What are the key properties of CID 59310885?
CID 59310885 has a molecular weight of 268.12 g/mol, XLogP of -0.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59310885 is sourced from PubChem (CID 59310885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).