CID 154687839

C12H20BN3O2 — CID 154687839

IUPAC—
SMILES[B]c1cnn(CCCCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C12H20BN3O2/c1-12(2,3)18-11(17)14-6-4-5-7-16-9-10(13)8-15-16/h8-9H,4-7H2,1-3H3,(H,14,17)
InChIKeyCLKXWWZITKHOJR-UHFFFAOYSA-N
MW249.12 g/mol
LogP0.98
Rot. Bonds5

About CID 154687839

CID 154687839 (PubChem CID 154687839) has the molecular formula C12H20BN3O2 and a molecular weight of 249.12 g/mol.

Molecular Properties

Compound NameCID 154687839
PubChem CID154687839
Molecular FormulaC12H20BN3O2
Molecular Weight249.12 g/mol
Exact Mass249.16
IUPAC Name—
SMILES[B]c1cnn(CCCCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C12H20BN3O2/c1-12(2,3)18-11(17)14-6-4-5-7-16-9-10(13)8-15-16/h8-9H,4-7H2,1-3H3,(H,14,17)
InChIKeyCLKXWWZITKHOJR-UHFFFAOYSA-N
XLogP0.98
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.12
LogP ≤ 50.98
H-Bond Donors ≤ 51
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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Related Compounds

1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrazole-4-carboxylic acid
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tert-butyl N-[4-(4-carbamoyltriazol-1-yl)butyl]carbamate
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tert-butyl N-(3-pyrazol-1-ylpropyl)carbamate
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tert-butyl N-[3-[[2-(4-aminopyrazol-1-yl)acetyl]amino]propyl]carbamate
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tert-butyl N-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]ethyl]carbamate
CID 115735732
tert-butyl N-[3-(tetrazol-1-yl)propyl]carbamate
CID 54407634
tert-butyl N-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]ethyl]carbamate
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tert-butyl N-[2-[(1-propylpyrazol-4-yl)methylamino]ethyl]carbamate
CID 103740168
tert-butyl N-[3-[4-(4-amino-2-chloro-3-methylphenyl)pyrazol-1-yl]propyl]carbamate
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tert-butyl N-(1-ethylpyrazol-4-yl)carbamate
CID 65142970
tert-butyl N-[3-[4-[4-cyano-2-(trifluoromethoxy)phenyl]pyrazol-1-yl]propyl]carbamate
CID 172914782

Frequently Asked Questions

What is the IUPAC name of CID 154687839?
The IUPAC name of CID 154687839 (CID 154687839) is not available.
What is the SMILES notation for CID 154687839?
The canonical SMILES for CID 154687839 is [B]c1cnn(CCCCNC(=O)OC(C)(C)C)c1.
What is the InChIKey of CID 154687839?
The InChIKey is CLKXWWZITKHOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BN3O2/c1-12(2,3)18-11(17)14-6-4-5-7-16-9-10(13)8-15-16/h8-9H,4-7H2,1-3H3,(H,14,17).
What are the key properties of CID 154687839?
CID 154687839 has a molecular weight of 249.12 g/mol, XLogP of 0.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 154687839 is sourced from PubChem (CID 154687839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).