CID 164549468

C14H26BN3O3 — CID 164549468

IUPAC—
SMILES[B]CC[C@@H]1CC[C@@H](CNC(=O)[C@H](C)N)[C@@](NC)(C(=O)O)C1
InChIInChI=1S/C14H26BN3O3/c1-9(16)12(19)18-8-11-4-3-10(5-6-15)7-14(11,17-2)13(20)21/h9-11,17H,3-8,16H2,1-2H3,(H,18,19)(H,20,21)/t9-,10-,11-,14+/m0/s1
InChIKeyQNIRWLDQEYECTJ-AYGWYOGXSA-N
MW295.19 g/mol
LogP-0.11
Rot. Bonds7

About CID 164549468

CID 164549468 (PubChem CID 164549468) has the molecular formula C14H26BN3O3 and a molecular weight of 295.19 g/mol.

Molecular Properties

Compound NameCID 164549468
PubChem CID164549468
Molecular FormulaC14H26BN3O3
Molecular Weight295.19 g/mol
Exact Mass295.21
IUPAC Name—
SMILES[B]CC[C@@H]1CC[C@@H](CNC(=O)[C@H](C)N)[C@@](NC)(C(=O)O)C1
InChIInChI=1S/C14H26BN3O3/c1-9(16)12(19)18-8-11-4-3-10(5-6-15)7-14(11,17-2)13(20)21/h9-11,17H,3-8,16H2,1-2H3,(H,18,19)(H,20,21)/t9-,10-,11-,14+/m0/s1
InChIKeyQNIRWLDQEYECTJ-AYGWYOGXSA-N
XLogP-0.11
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.19
LogP ≤ 5-0.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 CID 164549468?
The IUPAC name of CID 164549468 (CID 164549468) is not available.
What is the SMILES notation for CID 164549468?
The canonical SMILES for CID 164549468 is [B]CC[C@@H]1CC[C@@H](CNC(=O)[C@H](C)N)[C@@](NC)(C(=O)O)C1.
What is the InChIKey of CID 164549468?
The InChIKey is QNIRWLDQEYECTJ-AYGWYOGXSA-N. The full InChI is InChI=1S/C14H26BN3O3/c1-9(16)12(19)18-8-11-4-3-10(5-6-15)7-14(11,17-2)13(20)21/h9-11,17H,3-8,16H2,1-2H3,(H,18,19)(H,20,21)/t9-,10-,11-,14+/m0/s1.
What are the key properties of CID 164549468?
CID 164549468 has a molecular weight of 295.19 g/mol, XLogP of -0.11, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164549468 is sourced from PubChem (CID 164549468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).