(3R)-3-[[2-[4-(aminomethyl)cyclohexyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C18H25BN2O5 — CID 76903437

IUPAC(3R)-3-[[2-[4-(aminomethyl)cyclohexyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESNCC1CCC(CC(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)CC1
InChIInChI=1S/C18H25BN2O5/c20-10-12-6-4-11(5-7-12)8-16(22)21-15-9-13-2-1-3-14(18(23)24)17(13)26-19(15)25/h1-3,11-12,15,25H,4-10,20H2,(H,21,22)(H,23,24)/t11?,12?,15-/m0/s1
InChIKeyYOMQGEPOINQZLT-QOZQQMKHSA-N
MW360.22 g/mol
LogP0.98
Rot. Bonds5

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

(3R)-3-[[2-[4-(aminomethyl)cyclohexyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 76903437) has the molecular formula C18H25BN2O5 and a molecular weight of 360.22 g/mol. Its IUPAC name is (3R)-3-[[2-[4-(aminomethyl)cyclohexyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[2-[4-(aminomethyl)cyclohexyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID76903437
Molecular FormulaC18H25BN2O5
Molecular Weight360.22 g/mol
Exact Mass360.19
IUPAC Name(3R)-3-[[2-[4-(aminomethyl)cyclohexyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESNCC1CCC(CC(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)CC1
InChIInChI=1S/C18H25BN2O5/c20-10-12-6-4-11(5-7-12)8-16(22)21-15-9-13-2-1-3-14(18(23)24)17(13)26-19(15)25/h1-3,11-12,15,25H,4-10,20H2,(H,21,22)(H,23,24)/t11?,12?,15-/m0/s1
InChIKeyYOMQGEPOINQZLT-QOZQQMKHSA-N
XLogP0.98
TPSA121.88 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.22
LogP ≤ 50.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-[[2-[4-(aminomethyl)cyclohexyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-3-[[2-[4-(aminomethyl)cyclohexyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 76903437) is (3R)-3-[[2-[4-(aminomethyl)cyclohexyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-3-[[2-[4-(aminomethyl)cyclohexyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-3-[[2-[4-(aminomethyl)cyclohexyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is NCC1CCC(CC(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)CC1.
What is the InChIKey of (3R)-3-[[2-[4-(aminomethyl)cyclohexyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is YOMQGEPOINQZLT-QOZQQMKHSA-N. The full InChI is InChI=1S/C18H25BN2O5/c20-10-12-6-4-11(5-7-12)8-16(22)21-15-9-13-2-1-3-14(18(23)24)17(13)26-19(15)25/h1-3,11-12,15,25H,4-10,20H2,(H,21,22)(H,23,24)/t11?,12?,15-/m0/s1.
What are the key properties of (3R)-3-[[2-[4-(aminomethyl)cyclohexyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-3-[[2-[4-(aminomethyl)cyclohexyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 360.22 g/mol, XLogP of 0.98, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[2-[4-(aminomethyl)cyclohexyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 76903437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).