(2R,7S)-2-diethoxyphosphoryl-7-methylazepane

C11H24NO3P — CID 11736789

IUPAC(2R,7S)-2-diethoxyphosphoryl-7-methylazepane
SMILESCCOP(=O)(OCC)[C@@H]1CCCC[C@H](C)N1
InChIInChI=1S/C11H24NO3P/c1-4-14-16(13,15-5-2)11-9-7-6-8-10(3)12-11/h10-12H,4-9H2,1-3H3/t10-,11+/m0/s1
InChIKeyUCQDPAIQEWYYDF-WDEREUQCSA-N
MW249.29 g/mol
LogP3.13
Rot. Bonds5

About (2R,7S)-2-diethoxyphosphoryl-7-methylazepane

(2R,7S)-2-diethoxyphosphoryl-7-methylazepane (PubChem CID 11736789) has the molecular formula C11H24NO3P and a molecular weight of 249.29 g/mol. Its IUPAC name is (2R,7S)-2-diethoxyphosphoryl-7-methylazepane.

Molecular Properties

Compound Name(2R,7S)-2-diethoxyphosphoryl-7-methylazepane
PubChem CID11736789
Molecular FormulaC11H24NO3P
Molecular Weight249.29 g/mol
Exact Mass249.15
IUPAC Name(2R,7S)-2-diethoxyphosphoryl-7-methylazepane
SMILESCCOP(=O)(OCC)[C@@H]1CCCC[C@H](C)N1
InChIInChI=1S/C11H24NO3P/c1-4-14-16(13,15-5-2)11-9-7-6-8-10(3)12-11/h10-12H,4-9H2,1-3H3/t10-,11+/m0/s1
InChIKeyUCQDPAIQEWYYDF-WDEREUQCSA-N
XLogP3.13
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,7S)-2-diethoxyphosphoryl-7-methylazepane?
The IUPAC name of (2R,7S)-2-diethoxyphosphoryl-7-methylazepane (CID 11736789) is (2R,7S)-2-diethoxyphosphoryl-7-methylazepane.
What is the SMILES notation for (2R,7S)-2-diethoxyphosphoryl-7-methylazepane?
The canonical SMILES for (2R,7S)-2-diethoxyphosphoryl-7-methylazepane is CCOP(=O)(OCC)[C@@H]1CCCC[C@H](C)N1.
What is the InChIKey of (2R,7S)-2-diethoxyphosphoryl-7-methylazepane?
The InChIKey is UCQDPAIQEWYYDF-WDEREUQCSA-N. The full InChI is InChI=1S/C11H24NO3P/c1-4-14-16(13,15-5-2)11-9-7-6-8-10(3)12-11/h10-12H,4-9H2,1-3H3/t10-,11+/m0/s1.
What are the key properties of (2R,7S)-2-diethoxyphosphoryl-7-methylazepane?
(2R,7S)-2-diethoxyphosphoryl-7-methylazepane has a molecular weight of 249.29 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,7S)-2-diethoxyphosphoryl-7-methylazepane is sourced from PubChem (CID 11736789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).