1-[(7S)-7-[benzyl(methyl)amino]-5-oxa-2-azaspiro[3.4]octan-2-yl]-2-phenylmethoxyethanone

C23H28N2O3 — CID 164637549

IUPAC1-[(7S)-7-[benzyl(methyl)amino]-5-oxa-2-azaspiro[3.4]octan-2-yl]-2-phenylmethoxyethanone
SMILESCN(Cc1ccccc1)[C@@H]1COC2(C1)CN(C(=O)COCc1ccccc1)C2
InChIInChI=1S/C23H28N2O3/c1-24(13-19-8-4-2-5-9-19)21-12-23(28-15-21)17-25(18-23)22(26)16-27-14-20-10-6-3-7-11-20/h2-11,21H,12-18H2,1H3/t21-/m0/s1
InChIKeyXNAFORIMCKBZIW-NRFANRHFSA-N
MW380.49 g/mol
LogP2.71
Rot. Bonds7

About 1-[(7S)-7-[benzyl(methyl)amino]-5-oxa-2-azaspiro[3.4]octan-2-yl]-2-phenylmethoxyethanone

1-[(7S)-7-[benzyl(methyl)amino]-5-oxa-2-azaspiro[3.4]octan-2-yl]-2-phenylmethoxyethanone (PubChem CID 164637549) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is 1-[(7S)-7-[benzyl(methyl)amino]-5-oxa-2-azaspiro[3.4]octan-2-yl]-2-phenylmethoxyethanone.

Molecular Properties

Compound Name1-[(7S)-7-[benzyl(methyl)amino]-5-oxa-2-azaspiro[3.4]octan-2-yl]-2-phenylmethoxyethanone
PubChem CID164637549
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Name1-[(7S)-7-[benzyl(methyl)amino]-5-oxa-2-azaspiro[3.4]octan-2-yl]-2-phenylmethoxyethanone
SMILESCN(Cc1ccccc1)[C@@H]1COC2(C1)CN(C(=O)COCc1ccccc1)C2
InChIInChI=1S/C23H28N2O3/c1-24(13-19-8-4-2-5-9-19)21-12-23(28-15-21)17-25(18-23)22(26)16-27-14-20-10-6-3-7-11-20/h2-11,21H,12-18H2,1H3/t21-/m0/s1
InChIKeyXNAFORIMCKBZIW-NRFANRHFSA-N
XLogP2.71
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(7S)-7-[benzyl(methyl)amino]-5-oxa-2-azaspiro[3.4]octan-2-yl]-2-phenylmethoxyethanone?
The IUPAC name of 1-[(7S)-7-[benzyl(methyl)amino]-5-oxa-2-azaspiro[3.4]octan-2-yl]-2-phenylmethoxyethanone (CID 164637549) is 1-[(7S)-7-[benzyl(methyl)amino]-5-oxa-2-azaspiro[3.4]octan-2-yl]-2-phenylmethoxyethanone.
What is the SMILES notation for 1-[(7S)-7-[benzyl(methyl)amino]-5-oxa-2-azaspiro[3.4]octan-2-yl]-2-phenylmethoxyethanone?
The canonical SMILES for 1-[(7S)-7-[benzyl(methyl)amino]-5-oxa-2-azaspiro[3.4]octan-2-yl]-2-phenylmethoxyethanone is CN(Cc1ccccc1)[C@@H]1COC2(C1)CN(C(=O)COCc1ccccc1)C2.
What is the InChIKey of 1-[(7S)-7-[benzyl(methyl)amino]-5-oxa-2-azaspiro[3.4]octan-2-yl]-2-phenylmethoxyethanone?
The InChIKey is XNAFORIMCKBZIW-NRFANRHFSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-24(13-19-8-4-2-5-9-19)21-12-23(28-15-21)17-25(18-23)22(26)16-27-14-20-10-6-3-7-11-20/h2-11,21H,12-18H2,1H3/t21-/m0/s1.
What are the key properties of 1-[(7S)-7-[benzyl(methyl)amino]-5-oxa-2-azaspiro[3.4]octan-2-yl]-2-phenylmethoxyethanone?
1-[(7S)-7-[benzyl(methyl)amino]-5-oxa-2-azaspiro[3.4]octan-2-yl]-2-phenylmethoxyethanone has a molecular weight of 380.49 g/mol, XLogP of 2.71, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7S)-7-[benzyl(methyl)amino]-5-oxa-2-azaspiro[3.4]octan-2-yl]-2-phenylmethoxyethanone is sourced from PubChem (CID 164637549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).