2-nitroso-3-(3-piperidin-1-ylprop-1-en-2-ylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C17H22BN3O4 — CID 144718745

IUPAC2-nitroso-3-(3-piperidin-1-ylprop-1-en-2-ylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESC=C(CN1CCCCC1)NC1Cc2cccc(C(=O)O)c2OB1N=O
InChIInChI=1S/C17H22BN3O4/c1-12(11-21-8-3-2-4-9-21)19-15-10-13-6-5-7-14(17(22)23)16(13)25-18(15)20-24/h5-7,15,19H,1-4,8-11H2,(H,22,23)
InChIKeyINMCKIHCWNLLKG-UHFFFAOYSA-N
MW343.19 g/mol
LogP2.07
Rot. Bonds6

About 2-nitroso-3-(3-piperidin-1-ylprop-1-en-2-ylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

2-nitroso-3-(3-piperidin-1-ylprop-1-en-2-ylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 144718745) has the molecular formula C17H22BN3O4 and a molecular weight of 343.19 g/mol. Its IUPAC name is 2-nitroso-3-(3-piperidin-1-ylprop-1-en-2-ylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name2-nitroso-3-(3-piperidin-1-ylprop-1-en-2-ylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID144718745
Molecular FormulaC17H22BN3O4
Molecular Weight343.19 g/mol
Exact Mass343.17
IUPAC Name2-nitroso-3-(3-piperidin-1-ylprop-1-en-2-ylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESC=C(CN1CCCCC1)NC1Cc2cccc(C(=O)O)c2OB1N=O
InChIInChI=1S/C17H22BN3O4/c1-12(11-21-8-3-2-4-9-21)19-15-10-13-6-5-7-14(17(22)23)16(13)25-18(15)20-24/h5-7,15,19H,1-4,8-11H2,(H,22,23)
InChIKeyINMCKIHCWNLLKG-UHFFFAOYSA-N
XLogP2.07
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.19
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[3-(aminomethyl)piperidin-1-yl]prop-1-en-2-ylamino]-2-nitroso-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 144718739
2-hydroxy-3-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90461286
3-[[2-[4-(2-aminoethyl)piperazin-1-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90462051
(3R)-2-hydroxy-3-[[2-[4-[[2-(propan-2-ylamino)ethylamino]methyl]piperidin-1-yl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 144718721
(3R)-3-[[2-[4-[2-(ethylamino)ethyl]piperazin-1-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 144718757
2-hydroxy-3-(oxamoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90271137
(3R)-2-hydroxy-3-[[2-[4-[2-(methylamino)ethylamino]piperidin-1-yl]acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 144718784
(3R)-3-[[2-[4-[2-(ethylamino)ethylamino]piperidin-1-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 144718732
2-hydroxy-3-[(1-phenylcyclopropanecarbonyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90271259
2-hydroxy-3-(5-oxohexanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 131749729
1-[2-[[(3R)-8-carboxy-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]amino]-2-oxoethyl]triazole-4,5-dicarboxylic acid
CID 140778285
(3R)-2-hydroxy-3-(4-methoxyiminopentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 131749658

Frequently Asked Questions

What is the IUPAC name of 2-nitroso-3-(3-piperidin-1-ylprop-1-en-2-ylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of 2-nitroso-3-(3-piperidin-1-ylprop-1-en-2-ylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 144718745) is 2-nitroso-3-(3-piperidin-1-ylprop-1-en-2-ylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for 2-nitroso-3-(3-piperidin-1-ylprop-1-en-2-ylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for 2-nitroso-3-(3-piperidin-1-ylprop-1-en-2-ylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is C=C(CN1CCCCC1)NC1Cc2cccc(C(=O)O)c2OB1N=O.
What is the InChIKey of 2-nitroso-3-(3-piperidin-1-ylprop-1-en-2-ylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is INMCKIHCWNLLKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BN3O4/c1-12(11-21-8-3-2-4-9-21)19-15-10-13-6-5-7-14(17(22)23)16(13)25-18(15)20-24/h5-7,15,19H,1-4,8-11H2,(H,22,23).
What are the key properties of 2-nitroso-3-(3-piperidin-1-ylprop-1-en-2-ylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
2-nitroso-3-(3-piperidin-1-ylprop-1-en-2-ylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 343.19 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitroso-3-(3-piperidin-1-ylprop-1-en-2-ylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 144718745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).