benzyl 8-hydroxy-1-phosphanylazocane-2-carboxylate

C15H22NO3P — CID 153035554

IUPACbenzyl 8-hydroxy-1-phosphanylazocane-2-carboxylate
SMILESO=C(OCc1ccccc1)C1CCCCCC(O)N1P
InChIInChI=1S/C15H22NO3P/c17-14-10-6-2-5-9-13(16(14)20)15(18)19-11-12-7-3-1-4-8-12/h1,3-4,7-8,13-14,17H,2,5-6,9-11,20H2
InChIKeyVERAZISJBOZGPW-UHFFFAOYSA-N
MW295.32 g/mol
LogP2.47
Rot. Bonds3

About benzyl 8-hydroxy-1-phosphanylazocane-2-carboxylate

benzyl 8-hydroxy-1-phosphanylazocane-2-carboxylate (PubChem CID 153035554) has the molecular formula C15H22NO3P and a molecular weight of 295.32 g/mol. Its IUPAC name is benzyl 8-hydroxy-1-phosphanylazocane-2-carboxylate.

Molecular Properties

Compound Namebenzyl 8-hydroxy-1-phosphanylazocane-2-carboxylate
PubChem CID153035554
Molecular FormulaC15H22NO3P
Molecular Weight295.32 g/mol
Exact Mass295.13
IUPAC Namebenzyl 8-hydroxy-1-phosphanylazocane-2-carboxylate
SMILESO=C(OCc1ccccc1)C1CCCCCC(O)N1P
InChIInChI=1S/C15H22NO3P/c17-14-10-6-2-5-9-13(16(14)20)15(18)19-11-12-7-3-1-4-8-12/h1,3-4,7-8,13-14,17H,2,5-6,9-11,20H2
InChIKeyVERAZISJBOZGPW-UHFFFAOYSA-N
XLogP2.47
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 68786469
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dibenzyl cyclopentane-1,3-dicarboxylate
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dibenzyl (2S)-6-oxopiperidine-1,2-dicarboxylate
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CID 10061025
2-O-benzyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 58030139
cis-benzyl (1S,3R)-3-hydroxycyclohexane-1-carboxylate
CID 69436465
benzyl 2-hydroxycyclobutane-1-carboxylate
CID 174627275
dibenzyl thiolane-2,5-dicarboxylate
CID 14993194
benzyl (2S)-1-ethyl-6-oxopiperidine-2-carboxylate
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CID 14654391

Frequently Asked Questions

What is the IUPAC name of benzyl 8-hydroxy-1-phosphanylazocane-2-carboxylate?
The IUPAC name of benzyl 8-hydroxy-1-phosphanylazocane-2-carboxylate (CID 153035554) is benzyl 8-hydroxy-1-phosphanylazocane-2-carboxylate.
What is the SMILES notation for benzyl 8-hydroxy-1-phosphanylazocane-2-carboxylate?
The canonical SMILES for benzyl 8-hydroxy-1-phosphanylazocane-2-carboxylate is O=C(OCc1ccccc1)C1CCCCCC(O)N1P.
What is the InChIKey of benzyl 8-hydroxy-1-phosphanylazocane-2-carboxylate?
The InChIKey is VERAZISJBOZGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22NO3P/c17-14-10-6-2-5-9-13(16(14)20)15(18)19-11-12-7-3-1-4-8-12/h1,3-4,7-8,13-14,17H,2,5-6,9-11,20H2.
What are the key properties of benzyl 8-hydroxy-1-phosphanylazocane-2-carboxylate?
benzyl 8-hydroxy-1-phosphanylazocane-2-carboxylate has a molecular weight of 295.32 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 8-hydroxy-1-phosphanylazocane-2-carboxylate is sourced from PubChem (CID 153035554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).