[[1-[2-(cyclohexylmethylamino)acetyl]pyrrolidine-2-carbonyl]amino]methylboronic acid

C15H28BN3O4 — CID 143689970

IUPAC[[1-[2-(cyclohexylmethylamino)acetyl]pyrrolidine-2-carbonyl]amino]methylboronic acid
SMILESO=C(NCB(O)O)C1CCCN1C(=O)CNCC1CCCCC1
InChIInChI=1S/C15H28BN3O4/c20-14(10-17-9-12-5-2-1-3-6-12)19-8-4-7-13(19)15(21)18-11-16(22)23/h12-13,17,22-23H,1-11H2,(H,18,21)
InChIKeyDPLRXVRRCJAZBZ-UHFFFAOYSA-N
MW325.22 g/mol
LogP-0.72
Rot. Bonds7

About [[1-[2-(cyclohexylmethylamino)acetyl]pyrrolidine-2-carbonyl]amino]methylboronic acid

[[1-[2-(cyclohexylmethylamino)acetyl]pyrrolidine-2-carbonyl]amino]methylboronic acid (PubChem CID 143689970) has the molecular formula C15H28BN3O4 and a molecular weight of 325.22 g/mol. Its IUPAC name is [[1-[2-(cyclohexylmethylamino)acetyl]pyrrolidine-2-carbonyl]amino]methylboronic acid.

Molecular Properties

Compound Name[[1-[2-(cyclohexylmethylamino)acetyl]pyrrolidine-2-carbonyl]amino]methylboronic acid
PubChem CID143689970
Molecular FormulaC15H28BN3O4
Molecular Weight325.22 g/mol
Exact Mass325.22
IUPAC Name[[1-[2-(cyclohexylmethylamino)acetyl]pyrrolidine-2-carbonyl]amino]methylboronic acid
SMILESO=C(NCB(O)O)C1CCCN1C(=O)CNCC1CCCCC1
InChIInChI=1S/C15H28BN3O4/c20-14(10-17-9-12-5-2-1-3-6-12)19-8-4-7-13(19)15(21)18-11-16(22)23/h12-13,17,22-23H,1-11H2,(H,18,21)
InChIKeyDPLRXVRRCJAZBZ-UHFFFAOYSA-N
XLogP-0.72
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.22
LogP ≤ 5-0.72
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 [[1-[2-(cyclohexylmethylamino)acetyl]pyrrolidine-2-carbonyl]amino]methylboronic acid?
The IUPAC name of [[1-[2-(cyclohexylmethylamino)acetyl]pyrrolidine-2-carbonyl]amino]methylboronic acid (CID 143689970) is [[1-[2-(cyclohexylmethylamino)acetyl]pyrrolidine-2-carbonyl]amino]methylboronic acid.
What is the SMILES notation for [[1-[2-(cyclohexylmethylamino)acetyl]pyrrolidine-2-carbonyl]amino]methylboronic acid?
The canonical SMILES for [[1-[2-(cyclohexylmethylamino)acetyl]pyrrolidine-2-carbonyl]amino]methylboronic acid is O=C(NCB(O)O)C1CCCN1C(=O)CNCC1CCCCC1.
What is the InChIKey of [[1-[2-(cyclohexylmethylamino)acetyl]pyrrolidine-2-carbonyl]amino]methylboronic acid?
The InChIKey is DPLRXVRRCJAZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28BN3O4/c20-14(10-17-9-12-5-2-1-3-6-12)19-8-4-7-13(19)15(21)18-11-16(22)23/h12-13,17,22-23H,1-11H2,(H,18,21).
What are the key properties of [[1-[2-(cyclohexylmethylamino)acetyl]pyrrolidine-2-carbonyl]amino]methylboronic acid?
[[1-[2-(cyclohexylmethylamino)acetyl]pyrrolidine-2-carbonyl]amino]methylboronic acid has a molecular weight of 325.22 g/mol, XLogP of -0.72, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-[2-(cyclohexylmethylamino)acetyl]pyrrolidine-2-carbonyl]amino]methylboronic acid is sourced from PubChem (CID 143689970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).