ethyl 2'-oxo-1-phosphanylspiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentane]-1'-carboxylate

C17H22NO3P — CID 59550601

IUPACethyl 2'-oxo-1-phosphanylspiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentane]-1'-carboxylate
SMILESCCOC(=O)C1CCC2(CCN(P)c3ccccc3C2)C1=O
InChIInChI=1S/C17H22NO3P/c1-2-21-16(20)13-7-8-17(15(13)19)9-10-18(22)14-6-4-3-5-12(14)11-17/h3-6,13H,2,7-11,22H2,1H3
InChIKeyKQUVKKFQRHBIQR-UHFFFAOYSA-N
MW319.34 g/mol
LogP2.76
Rot. Bonds2

About ethyl 2'-oxo-1-phosphanylspiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentane]-1'-carboxylate

ethyl 2'-oxo-1-phosphanylspiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentane]-1'-carboxylate (PubChem CID 59550601) has the molecular formula C17H22NO3P and a molecular weight of 319.34 g/mol. Its IUPAC name is ethyl 2'-oxo-1-phosphanylspiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentane]-1'-carboxylate.

Molecular Properties

Compound Nameethyl 2'-oxo-1-phosphanylspiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentane]-1'-carboxylate
PubChem CID59550601
Molecular FormulaC17H22NO3P
Molecular Weight319.34 g/mol
Exact Mass319.13
IUPAC Nameethyl 2'-oxo-1-phosphanylspiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentane]-1'-carboxylate
SMILESCCOC(=O)C1CCC2(CCN(P)c3ccccc3C2)C1=O
InChIInChI=1S/C17H22NO3P/c1-2-21-16(20)13-7-8-17(15(13)19)9-10-18(22)14-6-4-3-5-12(14)11-17/h3-6,13H,2,7-11,22H2,1H3
InChIKeyKQUVKKFQRHBIQR-UHFFFAOYSA-N
XLogP2.76
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 2'-oxo-1-phosphanylspiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentane]-1'-carboxylate?
The IUPAC name of ethyl 2'-oxo-1-phosphanylspiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentane]-1'-carboxylate (CID 59550601) is ethyl 2'-oxo-1-phosphanylspiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentane]-1'-carboxylate.
What is the SMILES notation for ethyl 2'-oxo-1-phosphanylspiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentane]-1'-carboxylate?
The canonical SMILES for ethyl 2'-oxo-1-phosphanylspiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentane]-1'-carboxylate is CCOC(=O)C1CCC2(CCN(P)c3ccccc3C2)C1=O.
What is the InChIKey of ethyl 2'-oxo-1-phosphanylspiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentane]-1'-carboxylate?
The InChIKey is KQUVKKFQRHBIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22NO3P/c1-2-21-16(20)13-7-8-17(15(13)19)9-10-18(22)14-6-4-3-5-12(14)11-17/h3-6,13H,2,7-11,22H2,1H3.
What are the key properties of ethyl 2'-oxo-1-phosphanylspiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentane]-1'-carboxylate?
ethyl 2'-oxo-1-phosphanylspiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentane]-1'-carboxylate has a molecular weight of 319.34 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2'-oxo-1-phosphanylspiro[3,5-dihydro-2H-1-benzazepine-4,3'-cyclopentane]-1'-carboxylate is sourced from PubChem (CID 59550601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).