(3R)-3-[[3,4-bis(aminomethyl)-5-fluorobenzoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C18H19BFN3O5 — CID 90275780

IUPAC(3R)-3-[[3,4-bis(aminomethyl)-5-fluorobenzoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESNCc1cc(C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)cc(F)c1CN
InChIInChI=1S/C18H19BFN3O5/c20-14-5-10(4-11(7-21)13(14)8-22)17(24)23-15-6-9-2-1-3-12(18(25)26)16(9)28-19(15)27/h1-5,15,27H,6-8,21-22H2,(H,23,24)(H,25,26)/t15-/m0/s1
InChIKeySEVVPRPBKWITHQ-HNNXBMFYSA-N
MW387.18 g/mol
LogP0.19
Rot. Bonds5

About (3R)-3-[[3,4-bis(aminomethyl)-5-fluorobenzoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-3-[[3,4-bis(aminomethyl)-5-fluorobenzoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 90275780) has the molecular formula C18H19BFN3O5 and a molecular weight of 387.18 g/mol. Its IUPAC name is (3R)-3-[[3,4-bis(aminomethyl)-5-fluorobenzoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[3,4-bis(aminomethyl)-5-fluorobenzoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID90275780
Molecular FormulaC18H19BFN3O5
Molecular Weight387.18 g/mol
Exact Mass387.14
IUPAC Name(3R)-3-[[3,4-bis(aminomethyl)-5-fluorobenzoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESNCc1cc(C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)cc(F)c1CN
InChIInChI=1S/C18H19BFN3O5/c20-14-5-10(4-11(7-21)13(14)8-22)17(24)23-15-6-9-2-1-3-12(18(25)26)16(9)28-19(15)27/h1-5,15,27H,6-8,21-22H2,(H,23,24)(H,25,26)/t15-/m0/s1
InChIKeySEVVPRPBKWITHQ-HNNXBMFYSA-N
XLogP0.19
TPSA147.90 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.18
LogP ≤ 50.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[3,4-bis(aminomethyl)-5-fluorobenzoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-3-[[3,4-bis(aminomethyl)-5-fluorobenzoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 90275780) is (3R)-3-[[3,4-bis(aminomethyl)-5-fluorobenzoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-3-[[3,4-bis(aminomethyl)-5-fluorobenzoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-3-[[3,4-bis(aminomethyl)-5-fluorobenzoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is NCc1cc(C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)cc(F)c1CN.
What is the InChIKey of (3R)-3-[[3,4-bis(aminomethyl)-5-fluorobenzoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is SEVVPRPBKWITHQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H19BFN3O5/c20-14-5-10(4-11(7-21)13(14)8-22)17(24)23-15-6-9-2-1-3-12(18(25)26)16(9)28-19(15)27/h1-5,15,27H,6-8,21-22H2,(H,23,24)(H,25,26)/t15-/m0/s1.
What are the key properties of (3R)-3-[[3,4-bis(aminomethyl)-5-fluorobenzoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-3-[[3,4-bis(aminomethyl)-5-fluorobenzoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 387.18 g/mol, XLogP of 0.19, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[3,4-bis(aminomethyl)-5-fluorobenzoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 90275780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).