(3R)-3-(cyclohexanecarbonylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C16H20BNO5 — CID 137349056

IUPAC(3R)-3-(cyclohexanecarbonylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESO=C(O)c1cccc2c1OB(O)[C@@H](NC(=O)C1CCCCC1)C2
InChIInChI=1S/C16H20BNO5/c19-15(10-5-2-1-3-6-10)18-13-9-11-7-4-8-12(16(20)21)14(11)23-17(13)22/h4,7-8,10,13,22H,1-3,5-6,9H2,(H,18,19)(H,20,21)/t13-/m0/s1
InChIKeyZRHUJXRVIMMHFG-ZDUSSCGKSA-N
MW317.15 g/mol
LogP1.40
Rot. Bonds3

About (3R)-3-(cyclohexanecarbonylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-3-(cyclohexanecarbonylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 137349056) has the molecular formula C16H20BNO5 and a molecular weight of 317.15 g/mol. Its IUPAC name is (3R)-3-(cyclohexanecarbonylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-(cyclohexanecarbonylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID137349056
Molecular FormulaC16H20BNO5
Molecular Weight317.15 g/mol
Exact Mass317.14
IUPAC Name(3R)-3-(cyclohexanecarbonylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESO=C(O)c1cccc2c1OB(O)[C@@H](NC(=O)C1CCCCC1)C2
InChIInChI=1S/C16H20BNO5/c19-15(10-5-2-1-3-6-10)18-13-9-11-7-4-8-12(16(20)21)14(11)23-17(13)22/h4,7-8,10,13,22H,1-3,5-6,9H2,(H,18,19)(H,20,21)/t13-/m0/s1
InChIKeyZRHUJXRVIMMHFG-ZDUSSCGKSA-N
XLogP1.40
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.15
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R)-3-(cyclohexanecarbonylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(cyclohexanecarbonylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-3-(cyclohexanecarbonylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 137349056) is (3R)-3-(cyclohexanecarbonylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-3-(cyclohexanecarbonylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-3-(cyclohexanecarbonylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is O=C(O)c1cccc2c1OB(O)[C@@H](NC(=O)C1CCCCC1)C2.
What is the InChIKey of (3R)-3-(cyclohexanecarbonylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is ZRHUJXRVIMMHFG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H20BNO5/c19-15(10-5-2-1-3-6-10)18-13-9-11-7-4-8-12(16(20)21)14(11)23-17(13)22/h4,7-8,10,13,22H,1-3,5-6,9H2,(H,18,19)(H,20,21)/t13-/m0/s1.
What are the key properties of (3R)-3-(cyclohexanecarbonylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-3-(cyclohexanecarbonylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 317.15 g/mol, XLogP of 1.40, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(cyclohexanecarbonylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 137349056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).