(3R)-2-hydroxy-3-[[2-(2-methoxyethoxy)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxamide

C14H19BN2O6 — CID 144978189

IUPAC(3R)-2-hydroxy-3-[[2-(2-methoxyethoxy)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxamide
SMILESCOCCOCC(=O)N[C@H]1Cc2cccc(C(N)=O)c2OB1O
InChIInChI=1S/C14H19BN2O6/c1-21-5-6-22-8-12(18)17-11-7-9-3-2-4-10(14(16)19)13(9)23-15(11)20/h2-4,11,20H,5-8H2,1H3,(H2,16,19)(H,17,18)/t11-/m0/s1
InChIKeyJHWQERJFEXTLEW-NSHDSACASA-N
MW322.13 g/mol
LogP-1.11
Rot. Bonds7

About (3R)-2-hydroxy-3-[[2-(2-methoxyethoxy)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxamide

(3R)-2-hydroxy-3-[[2-(2-methoxyethoxy)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxamide (PubChem CID 144978189) has the molecular formula C14H19BN2O6 and a molecular weight of 322.13 g/mol. Its IUPAC name is (3R)-2-hydroxy-3-[[2-(2-methoxyethoxy)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxamide.

Molecular Properties

Compound Name(3R)-2-hydroxy-3-[[2-(2-methoxyethoxy)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxamide
PubChem CID144978189
Molecular FormulaC14H19BN2O6
Molecular Weight322.13 g/mol
Exact Mass322.13
IUPAC Name(3R)-2-hydroxy-3-[[2-(2-methoxyethoxy)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxamide
SMILESCOCCOCC(=O)N[C@H]1Cc2cccc(C(N)=O)c2OB1O
InChIInChI=1S/C14H19BN2O6/c1-21-5-6-22-8-12(18)17-11-7-9-3-2-4-10(14(16)19)13(9)23-15(11)20/h2-4,11,20H,5-8H2,1H3,(H2,16,19)(H,17,18)/t11-/m0/s1
InChIKeyJHWQERJFEXTLEW-NSHDSACASA-N
XLogP-1.11
TPSA120.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.13
LogP ≤ 5-1.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-3-[[2-(methoxycarbonylamino)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 131749762
4-O-[[(3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carbonyl]oxymethyl] 1-O-methyl butanedioate
CID 140925523
2-hydroxy-3-(oxamoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90271137
ethyl (3R)-2-hydroxy-3-(3,3,3-trifluoropropanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 145329265
4-methylpentyl (3R)-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925487
(3R)-3-[[2-[3,5-bis(aminomethyl)phenyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90275789
(3R)-2-hydroxy-3-(4-methoxyiminopentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 131749658
propyl (3R)-3-(3-cyanopropanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140739781
2-hydroxy-3-(5-oxohexanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 131749729
heptyl (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 145329134
3-methylbutyl (3R)-2-hydroxy-3-(5,5,5-trifluoropentanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 145329304
ethyl (3R)-3-(3-cyanopropanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140739700

Frequently Asked Questions

What is the IUPAC name of (3R)-2-hydroxy-3-[[2-(2-methoxyethoxy)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxamide?
The IUPAC name of (3R)-2-hydroxy-3-[[2-(2-methoxyethoxy)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxamide (CID 144978189) is (3R)-2-hydroxy-3-[[2-(2-methoxyethoxy)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxamide.
What is the SMILES notation for (3R)-2-hydroxy-3-[[2-(2-methoxyethoxy)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxamide?
The canonical SMILES for (3R)-2-hydroxy-3-[[2-(2-methoxyethoxy)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxamide is COCCOCC(=O)N[C@H]1Cc2cccc(C(N)=O)c2OB1O.
What is the InChIKey of (3R)-2-hydroxy-3-[[2-(2-methoxyethoxy)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxamide?
The InChIKey is JHWQERJFEXTLEW-NSHDSACASA-N. The full InChI is InChI=1S/C14H19BN2O6/c1-21-5-6-22-8-12(18)17-11-7-9-3-2-4-10(14(16)19)13(9)23-15(11)20/h2-4,11,20H,5-8H2,1H3,(H2,16,19)(H,17,18)/t11-/m0/s1.
What are the key properties of (3R)-2-hydroxy-3-[[2-(2-methoxyethoxy)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxamide?
(3R)-2-hydroxy-3-[[2-(2-methoxyethoxy)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxamide has a molecular weight of 322.13 g/mol, XLogP of -1.11, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-hydroxy-3-[[2-(2-methoxyethoxy)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxamide is sourced from PubChem (CID 144978189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).