cis-(1R,5R)-1-amino-2-[(dimethylamino)methyl]-5-[2-[hydroxy(methyl)boranyl]ethyl]cyclohexane-1-carboxylic acid

C13H27BN2O3 — CID 157480868

About cis-(1R,5R)-1-amino-2-[(dimethylamino)methyl]-5-[2-[hydroxy(methyl)boranyl]ethyl]cyclohexane-1-carboxylic acid

cis-(1R,5R)-1-amino-2-[(dimethylamino)methyl]-5-[2-[hydroxy(methyl)boranyl]ethyl]cyclohexane-1-carboxylic acid (PubChem CID 157480868) has the molecular formula C13H27BN2O3 and a molecular weight of 270.18 g/mol. Its IUPAC name is cis-(1R,5R)-1-amino-2-[(dimethylamino)methyl]-5-[2-[hydroxy(methyl)boranyl]ethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1R,5R)-1-amino-2-[(dimethylamino)methyl]-5-[2-[hydroxy(methyl)boranyl]ethyl]cyclohexane-1-carboxylic acid
• PubChem CID: 157480868
• Molecular Formula: C13H27BN2O3
• Molecular Weight: 270.18 g/mol
• Exact Mass: 270.21
• IUPAC Name: cis-(1R,5R)-1-amino-2-[(dimethylamino)methyl]-5-[2-[hydroxy(methyl)boranyl]ethyl]cyclohexane-1-carboxylic acid
• SMILES: CB(O)CC[C@@H]1CCC(CN(C)C)[C@@](N)(C(=O)O)C1
• InChI: InChI=1S/C13H27BN2O3/c1-14(19)7-6-10-4-5-11(9-16(2)3)13(15,8-10)12(17)18/h10-11,19H,4-9,15H2,1-3H3,(H,17,18)/t10-,11?,13+/m0/s1
• InChIKey: BWDJQLZZOYWTHL-CCQDYZPNSA-N
• XLogP: 0.75
• TPSA: 86.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	270.18
LogP ≤ 5	0.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cis-(1R,5R)-1-amino-2-[(dimethylamino)methyl]-5-[2-[hydroxy(methyl)boranyl]ethyl]cyclohexane-1-carboxylic acid?

The IUPAC name of cis-(1R,5R)-1-amino-2-[(dimethylamino)methyl]-5-[2-[hydroxy(methyl)boranyl]ethyl]cyclohexane-1-carboxylic acid (CID 157480868) is cis-(1R,5R)-1-amino-2-[(dimethylamino)methyl]-5-[2-[hydroxy(methyl)boranyl]ethyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for cis-(1R,5R)-1-amino-2-[(dimethylamino)methyl]-5-[2-[hydroxy(methyl)boranyl]ethyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for cis-(1R,5R)-1-amino-2-[(dimethylamino)methyl]-5-[2-[hydroxy(methyl)boranyl]ethyl]cyclohexane-1-carboxylic acid is CB(O)CC[C@@H]1CCC(CN(C)C)[C@@](N)(C(=O)O)C1.

What is the InChIKey of cis-(1R,5R)-1-amino-2-[(dimethylamino)methyl]-5-[2-[hydroxy(methyl)boranyl]ethyl]cyclohexane-1-carboxylic acid?

The InChIKey is BWDJQLZZOYWTHL-CCQDYZPNSA-N. The full InChI is InChI=1S/C13H27BN2O3/c1-14(19)7-6-10-4-5-11(9-16(2)3)13(15,8-10)12(17)18/h10-11,19H,4-9,15H2,1-3H3,(H,17,18)/t10-,11?,13+/m0/s1.

What are the key properties of cis-(1R,5R)-1-amino-2-[(dimethylamino)methyl]-5-[2-[hydroxy(methyl)boranyl]ethyl]cyclohexane-1-carboxylic acid?

cis-(1R,5R)-1-amino-2-[(dimethylamino)methyl]-5-[2-[hydroxy(methyl)boranyl]ethyl]cyclohexane-1-carboxylic acid has a molecular weight of 270.18 g/mol, XLogP of 0.75, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,5R)-1-amino-2-[(dimethylamino)methyl]-5-[2-[hydroxy(methyl)boranyl]ethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 157480868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).