N-[(2S,4S)-9-acetyl-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-N-ethylacetamide

C21H30N2O3 — CID 110136138

IUPACN-[(2S,4S)-9-acetyl-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-N-ethylacetamide
SMILESCCN(C(C)=O)[C@H]1C[C@@H](c2ccccc2)OC2(CCN(C(C)=O)CC2)C1
InChIInChI=1S/C21H30N2O3/c1-4-23(17(3)25)19-14-20(18-8-6-5-7-9-18)26-21(15-19)10-12-22(13-11-21)16(2)24/h5-9,19-20H,4,10-15H2,1-3H3/t19-,20-/m0/s1
InChIKeyQNOWVRJMODRVTB-PMACEKPBSA-N
MW358.48 g/mol
LogP3.16
Rot. Bonds3

About N-[(2S,4S)-9-acetyl-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-N-ethylacetamide

N-[(2S,4S)-9-acetyl-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-N-ethylacetamide (PubChem CID 110136138) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is N-[(2S,4S)-9-acetyl-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-N-ethylacetamide.

Molecular Properties

Compound NameN-[(2S,4S)-9-acetyl-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-N-ethylacetamide
PubChem CID110136138
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC NameN-[(2S,4S)-9-acetyl-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-N-ethylacetamide
SMILESCCN(C(C)=O)[C@H]1C[C@@H](c2ccccc2)OC2(CCN(C(C)=O)CC2)C1
InChIInChI=1S/C21H30N2O3/c1-4-23(17(3)25)19-14-20(18-8-6-5-7-9-18)26-21(15-19)10-12-22(13-11-21)16(2)24/h5-9,19-20H,4,10-15H2,1-3H3/t19-,20-/m0/s1
InChIKeyQNOWVRJMODRVTB-PMACEKPBSA-N
XLogP3.16
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,4S)-9-acetyl-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-N-ethylacetamide?
The IUPAC name of N-[(2S,4S)-9-acetyl-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-N-ethylacetamide (CID 110136138) is N-[(2S,4S)-9-acetyl-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-N-ethylacetamide.
What is the SMILES notation for N-[(2S,4S)-9-acetyl-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-N-ethylacetamide?
The canonical SMILES for N-[(2S,4S)-9-acetyl-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-N-ethylacetamide is CCN(C(C)=O)[C@H]1C[C@@H](c2ccccc2)OC2(CCN(C(C)=O)CC2)C1.
What is the InChIKey of N-[(2S,4S)-9-acetyl-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-N-ethylacetamide?
The InChIKey is QNOWVRJMODRVTB-PMACEKPBSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-4-23(17(3)25)19-14-20(18-8-6-5-7-9-18)26-21(15-19)10-12-22(13-11-21)16(2)24/h5-9,19-20H,4,10-15H2,1-3H3/t19-,20-/m0/s1.
What are the key properties of N-[(2S,4S)-9-acetyl-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-N-ethylacetamide?
N-[(2S,4S)-9-acetyl-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-N-ethylacetamide has a molecular weight of 358.48 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4S)-9-acetyl-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-N-ethylacetamide is sourced from PubChem (CID 110136138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).