(3S)-3-[(1S)-1-azido-2-phenylethyl]-1,4-dioxaspiro[4.5]decane

C16H21N3O2 — CID 54264010

IUPAC(3S)-3-[(1S)-1-azido-2-phenylethyl]-1,4-dioxaspiro[4.5]decane
SMILES[N-]=[N+]=N[C@@H](Cc1ccccc1)[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C16H21N3O2/c17-19-18-14(11-13-7-3-1-4-8-13)15-12-20-16(21-15)9-5-2-6-10-16/h1,3-4,7-8,14-15H,2,5-6,9-12H2/t14-,15+/m0/s1
InChIKeyRFMCIGDQYIIPIV-LSDHHAIUSA-N
MW287.36 g/mol
LogP3.98
Rot. Bonds4

About (3S)-3-[(1S)-1-azido-2-phenylethyl]-1,4-dioxaspiro[4.5]decane

(3S)-3-[(1S)-1-azido-2-phenylethyl]-1,4-dioxaspiro[4.5]decane (PubChem CID 54264010) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is (3S)-3-[(1S)-1-azido-2-phenylethyl]-1,4-dioxaspiro[4.5]decane.

Molecular Properties

Compound Name(3S)-3-[(1S)-1-azido-2-phenylethyl]-1,4-dioxaspiro[4.5]decane
PubChem CID54264010
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name(3S)-3-[(1S)-1-azido-2-phenylethyl]-1,4-dioxaspiro[4.5]decane
SMILES[N-]=[N+]=N[C@@H](Cc1ccccc1)[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C16H21N3O2/c17-19-18-14(11-13-7-3-1-4-8-13)15-12-20-16(21-15)9-5-2-6-10-16/h1,3-4,7-8,14-15H,2,5-6,9-12H2/t14-,15+/m0/s1
InChIKeyRFMCIGDQYIIPIV-LSDHHAIUSA-N
XLogP3.98
TPSA67.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1S)-1-azido-2-phenylethyl]-1,4-dioxaspiro[4.5]decane?
The IUPAC name of (3S)-3-[(1S)-1-azido-2-phenylethyl]-1,4-dioxaspiro[4.5]decane (CID 54264010) is (3S)-3-[(1S)-1-azido-2-phenylethyl]-1,4-dioxaspiro[4.5]decane.
What is the SMILES notation for (3S)-3-[(1S)-1-azido-2-phenylethyl]-1,4-dioxaspiro[4.5]decane?
The canonical SMILES for (3S)-3-[(1S)-1-azido-2-phenylethyl]-1,4-dioxaspiro[4.5]decane is [N-]=[N+]=N[C@@H](Cc1ccccc1)[C@H]1COC2(CCCCC2)O1.
What is the InChIKey of (3S)-3-[(1S)-1-azido-2-phenylethyl]-1,4-dioxaspiro[4.5]decane?
The InChIKey is RFMCIGDQYIIPIV-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H21N3O2/c17-19-18-14(11-13-7-3-1-4-8-13)15-12-20-16(21-15)9-5-2-6-10-16/h1,3-4,7-8,14-15H,2,5-6,9-12H2/t14-,15+/m0/s1.
What are the key properties of (3S)-3-[(1S)-1-azido-2-phenylethyl]-1,4-dioxaspiro[4.5]decane?
(3S)-3-[(1S)-1-azido-2-phenylethyl]-1,4-dioxaspiro[4.5]decane has a molecular weight of 287.36 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1S)-1-azido-2-phenylethyl]-1,4-dioxaspiro[4.5]decane is sourced from PubChem (CID 54264010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).