CID 88905183

C13H20BNO2 — CID 88905183

IUPAC—
SMILES[B]C1=CCCC(C(C)NC(=O)OC(C)(C)C)=C1
InChIInChI=1S/C13H20BNO2/c1-9(10-6-5-7-11(14)8-10)15-12(16)17-13(2,3)4/h7-9H,5-6H2,1-4H3,(H,15,16)
InChIKeyXYAFMPWNJCLJQF-UHFFFAOYSA-N
MW233.12 g/mol
LogP2.67
Rot. Bonds2

About CID 88905183

CID 88905183 (PubChem CID 88905183) has the molecular formula C13H20BNO2 and a molecular weight of 233.12 g/mol.

Molecular Properties

Compound NameCID 88905183
PubChem CID88905183
Molecular FormulaC13H20BNO2
Molecular Weight233.12 g/mol
Exact Mass233.16
IUPAC Name—
SMILES[B]C1=CCCC(C(C)NC(=O)OC(C)(C)C)=C1
InChIInChI=1S/C13H20BNO2/c1-9(10-6-5-7-11(14)8-10)15-12(16)17-13(2,3)4/h7-9H,5-6H2,1-4H3,(H,15,16)
InChIKeyXYAFMPWNJCLJQF-UHFFFAOYSA-N
XLogP2.67
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.12
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl N-[(E)-4-cyclohexylidenebut-2-enyl]carbamate
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tert-butyl N-(3,3-difluoro-5-methylhept-5-en-2-yl)carbamate
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tert-butyl N-[5-(aminomethyl)-6-fluorocyclohexa-2,4-dien-1-yl]carbamate
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methyl N-[(3E)-2-ethylidene-3-(1-fluoroethylidene)cyclohexyl]carbamate
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tert-butyl N-(2-methylpentadec-2-en-5-yl)carbamate
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tert-butyl N-(6-methylhept-5-enyl)carbamate
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Frequently Asked Questions

What is the IUPAC name of CID 88905183?
The IUPAC name of CID 88905183 (CID 88905183) is not available.
What is the SMILES notation for CID 88905183?
The canonical SMILES for CID 88905183 is [B]C1=CCCC(C(C)NC(=O)OC(C)(C)C)=C1.
What is the InChIKey of CID 88905183?
The InChIKey is XYAFMPWNJCLJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BNO2/c1-9(10-6-5-7-11(14)8-10)15-12(16)17-13(2,3)4/h7-9H,5-6H2,1-4H3,(H,15,16).
What are the key properties of CID 88905183?
CID 88905183 has a molecular weight of 233.12 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88905183 is sourced from PubChem (CID 88905183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).