CID 58649821

C18H31BN2O4 — CID 58649821

IUPAC—
SMILES[B]C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)OCC)C(C)C)C(C)(C)C
InChIInChI=1S/C18H31BN2O4/c1-9-25-16(23)12(4)10-13(11(2)3)21(8)15(22)14(18(5,6)7)20-17(19)24/h10-11,13-14H,9H2,1-8H3,(H,20,24)/b12-10+/t13-,14-/m1/s1
InChIKeyZWOPWNFKPAULBA-XMNZZIDVSA-N
MW350.27 g/mol
LogP2.27
Rot. Bonds7

About CID 58649821

CID 58649821 (PubChem CID 58649821) has the molecular formula C18H31BN2O4 and a molecular weight of 350.27 g/mol.

Molecular Properties

Compound NameCID 58649821
PubChem CID58649821
Molecular FormulaC18H31BN2O4
Molecular Weight350.27 g/mol
Exact Mass350.24
IUPAC Name—
SMILES[B]C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)OCC)C(C)C)C(C)(C)C
InChIInChI=1S/C18H31BN2O4/c1-9-25-16(23)12(4)10-13(11(2)3)21(8)15(22)14(18(5,6)7)20-17(19)24/h10-11,13-14H,9H2,1-8H3,(H,20,24)/b12-10+/t13-,14-/m1/s1
InChIKeyZWOPWNFKPAULBA-XMNZZIDVSA-N
XLogP2.27
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.27
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 58649821?
The IUPAC name of CID 58649821 (CID 58649821) is not available.
What is the SMILES notation for CID 58649821?
The canonical SMILES for CID 58649821 is [B]C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)OCC)C(C)C)C(C)(C)C.
What is the InChIKey of CID 58649821?
The InChIKey is ZWOPWNFKPAULBA-XMNZZIDVSA-N. The full InChI is InChI=1S/C18H31BN2O4/c1-9-25-16(23)12(4)10-13(11(2)3)21(8)15(22)14(18(5,6)7)20-17(19)24/h10-11,13-14H,9H2,1-8H3,(H,20,24)/b12-10+/t13-,14-/m1/s1.
What are the key properties of CID 58649821?
CID 58649821 has a molecular weight of 350.27 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58649821 is sourced from PubChem (CID 58649821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).