N-methyl-1-oxoboranylmethanamine;2-(oxoboranylmethylamino)-3-pyridin-3-ylpropanoic acid

C11H17B2N3O4 — CID 91463181

IUPACN-methyl-1-oxoboranylmethanamine;2-(oxoboranylmethylamino)-3-pyridin-3-ylpropanoic acid
SMILESCNCB=O.O=BCNC(Cc1cccnc1)C(=O)O
InChIInChI=1S/C9H11BN2O3.C2H6BNO/c13-9(14)8(12-6-10-15)4-7-2-1-3-11-5-7;1-4-2-3-5/h1-3,5,8,12H,4,6H2,(H,13,14);4H,2H2,1H3
InChIKeyOQUCENUNWJKYDN-UHFFFAOYSA-N
MW276.90 g/mol
LogP-1.11
Rot. Bonds8

About N-methyl-1-oxoboranylmethanamine;2-(oxoboranylmethylamino)-3-pyridin-3-ylpropanoic acid

N-methyl-1-oxoboranylmethanamine;2-(oxoboranylmethylamino)-3-pyridin-3-ylpropanoic acid (PubChem CID 91463181) has the molecular formula C11H17B2N3O4 and a molecular weight of 276.90 g/mol. Its IUPAC name is N-methyl-1-oxoboranylmethanamine;2-(oxoboranylmethylamino)-3-pyridin-3-ylpropanoic acid.

Molecular Properties

Compound NameN-methyl-1-oxoboranylmethanamine;2-(oxoboranylmethylamino)-3-pyridin-3-ylpropanoic acid
PubChem CID91463181
Molecular FormulaC11H17B2N3O4
Molecular Weight276.90 g/mol
Exact Mass277.14
IUPAC NameN-methyl-1-oxoboranylmethanamine;2-(oxoboranylmethylamino)-3-pyridin-3-ylpropanoic acid
SMILESCNCB=O.O=BCNC(Cc1cccnc1)C(=O)O
InChIInChI=1S/C9H11BN2O3.C2H6BNO/c13-9(14)8(12-6-10-15)4-7-2-1-3-11-5-7;1-4-2-3-5/h1-3,5,8,12H,4,6H2,(H,13,14);4H,2H2,1H3
InChIKeyOQUCENUNWJKYDN-UHFFFAOYSA-N
XLogP-1.11
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.90
LogP ≤ 5-1.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-methyl-1-oxoboranylmethanamine;2-(oxoboranylmethylamino)-3-pyridin-3-ylpropanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[2-(methylamino)acetyl]amino]-3-pyridin-3-ylpropanoic acid
CID 175888348
(2S)-2-(methoxycarbonylamino)-3-pyridin-3-ylpropanoic acid
CID 59166442
3-(methylamino)-4-pyridin-3-ylbutan-2-one
CID 22974289
2-[(4-chloro-2-methylphenyl)methylamino]-3-pyridin-3-ylpropanoic acid
CID 167757459
(2R)-3-phenyl-2-[(2-pyridin-3-ylacetyl)amino]propanoic acid
CID 103804335
2-[(2-methylbenzoyl)amino]-3-pyridin-3-ylpropanoic acid
CID 166310358
(2S)-3-phenyl-2-(pyridin-3-ylamino)propanoic acid;dihydrochloride
CID 141048608
(2S)-2-(prop-2-enoxycarbonylamino)-3-pyridin-3-ylpropanoic acid
CID 7408759
[(2R)-1-bromo-3-pyridin-3-ylpropan-2-yl]carbamic acid
CID 139979596
2-methyl-1-phenyl-3-pyridin-3-ylpropan-1-one
CID 104845055
(2R)-4-hydroxy-2-[(2-pyridin-3-ylacetyl)amino]butanoic acid
CID 107823734
2-methyl-1-pyridin-3-ylpentan-3-one
CID 57063498

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-oxoboranylmethanamine;2-(oxoboranylmethylamino)-3-pyridin-3-ylpropanoic acid?
The IUPAC name of N-methyl-1-oxoboranylmethanamine;2-(oxoboranylmethylamino)-3-pyridin-3-ylpropanoic acid (CID 91463181) is N-methyl-1-oxoboranylmethanamine;2-(oxoboranylmethylamino)-3-pyridin-3-ylpropanoic acid.
What is the SMILES notation for N-methyl-1-oxoboranylmethanamine;2-(oxoboranylmethylamino)-3-pyridin-3-ylpropanoic acid?
The canonical SMILES for N-methyl-1-oxoboranylmethanamine;2-(oxoboranylmethylamino)-3-pyridin-3-ylpropanoic acid is CNCB=O.O=BCNC(Cc1cccnc1)C(=O)O.
What is the InChIKey of N-methyl-1-oxoboranylmethanamine;2-(oxoboranylmethylamino)-3-pyridin-3-ylpropanoic acid?
The InChIKey is OQUCENUNWJKYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BN2O3.C2H6BNO/c13-9(14)8(12-6-10-15)4-7-2-1-3-11-5-7;1-4-2-3-5/h1-3,5,8,12H,4,6H2,(H,13,14);4H,2H2,1H3.
What are the key properties of N-methyl-1-oxoboranylmethanamine;2-(oxoboranylmethylamino)-3-pyridin-3-ylpropanoic acid?
N-methyl-1-oxoboranylmethanamine;2-(oxoboranylmethylamino)-3-pyridin-3-ylpropanoic acid has a molecular weight of 276.90 g/mol, XLogP of -1.11, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-oxoboranylmethanamine;2-(oxoboranylmethylamino)-3-pyridin-3-ylpropanoic acid is sourced from PubChem (CID 91463181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).