CID 158195721

C12H22BN2O3 — CID 158195721

IUPAC—
SMILESC[C@H]1NC[C@@H]2CC(N)(C(=O)O)[C@@H](CCC[B]O)[C@@H]21
InChIInChI=1S/C12H22BN2O3/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)/t7-,8+,9+,10-,12?/m1/s1
InChIKeyGNNGQVNKMCPESQ-GWXCWEGGSA-N
MW253.13 g/mol
LogP-0.18
Rot. Bonds5

About CID 158195721

CID 158195721 (PubChem CID 158195721) has the molecular formula C12H22BN2O3 and a molecular weight of 253.13 g/mol.

Molecular Properties

Compound NameCID 158195721
PubChem CID158195721
Molecular FormulaC12H22BN2O3
Molecular Weight253.13 g/mol
Exact Mass253.17
IUPAC Name—
SMILESC[C@H]1NC[C@@H]2CC(N)(C(=O)O)[C@@H](CCC[B]O)[C@@H]21
InChIInChI=1S/C12H22BN2O3/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)/t7-,8+,9+,10-,12?/m1/s1
InChIKeyGNNGQVNKMCPESQ-GWXCWEGGSA-N
XLogP-0.18
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.13
LogP ≤ 5-0.18
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 158195721?
The IUPAC name of CID 158195721 (CID 158195721) is not available.
What is the SMILES notation for CID 158195721?
The canonical SMILES for CID 158195721 is C[C@H]1NC[C@@H]2CC(N)(C(=O)O)[C@@H](CCC[B]O)[C@@H]21.
What is the InChIKey of CID 158195721?
The InChIKey is GNNGQVNKMCPESQ-GWXCWEGGSA-N. The full InChI is InChI=1S/C12H22BN2O3/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)/t7-,8+,9+,10-,12?/m1/s1.
What are the key properties of CID 158195721?
CID 158195721 has a molecular weight of 253.13 g/mol, XLogP of -0.18, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158195721 is sourced from PubChem (CID 158195721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).