CID 158195720

C12H24BN2O4 — CID 158195720

IUPAC—
SMILESC[C@H]1NC[C@@H]2CC(N)(C(=O)O)[C@@H](CCC[B]O)[C@@H]21.O
InChIInChI=1S/C12H22BN2O3.H2O/c1-7-10-8(6-15-7)5-12(14,11(16)17)9(10)3-2-4-13-18;/h7-10,15,18H,2-6,14H2,1H3,(H,16,17);1H2/t7-,8+,9+,10-,12?;/m1./s1
InChIKeyUJXTWLPIMAWDKA-CKNXCZNKSA-N
MW271.15 g/mol
LogP-1.00
Rot. Bonds5

About CID 158195720

CID 158195720 (PubChem CID 158195720) has the molecular formula C12H24BN2O4 and a molecular weight of 271.15 g/mol.

Molecular Properties

Compound NameCID 158195720
PubChem CID158195720
Molecular FormulaC12H24BN2O4
Molecular Weight271.15 g/mol
Exact Mass271.18
IUPAC Name—
SMILESC[C@H]1NC[C@@H]2CC(N)(C(=O)O)[C@@H](CCC[B]O)[C@@H]21.O
InChIInChI=1S/C12H22BN2O3.H2O/c1-7-10-8(6-15-7)5-12(14,11(16)17)9(10)3-2-4-13-18;/h7-10,15,18H,2-6,14H2,1H3,(H,16,17);1H2/t7-,8+,9+,10-,12?;/m1./s1
InChIKeyUJXTWLPIMAWDKA-CKNXCZNKSA-N
XLogP-1.00
TPSA127.08 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.15
LogP ≤ 5-1.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158195720?
The IUPAC name of CID 158195720 (CID 158195720) is not available.
What is the SMILES notation for CID 158195720?
The canonical SMILES for CID 158195720 is C[C@H]1NC[C@@H]2CC(N)(C(=O)O)[C@@H](CCC[B]O)[C@@H]21.O.
What is the InChIKey of CID 158195720?
The InChIKey is UJXTWLPIMAWDKA-CKNXCZNKSA-N. The full InChI is InChI=1S/C12H22BN2O3.H2O/c1-7-10-8(6-15-7)5-12(14,11(16)17)9(10)3-2-4-13-18;/h7-10,15,18H,2-6,14H2,1H3,(H,16,17);1H2/t7-,8+,9+,10-,12?;/m1./s1.
What are the key properties of CID 158195720?
CID 158195720 has a molecular weight of 271.15 g/mol, XLogP of -1.00, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158195720 is sourced from PubChem (CID 158195720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).