(2S,3S)-2-[(1S)-1-(dibenzylamino)ethyl]-5-oxaspiro[2.4]heptan-4-one

C22H25NO2 — CID 100936907

IUPAC(2S,3S)-2-[(1S)-1-(dibenzylamino)ethyl]-5-oxaspiro[2.4]heptan-4-one
SMILESC[C@@H]([C@H]1C[C@]12CCOC2=O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C22H25NO2/c1-17(20-14-22(20)12-13-25-21(22)24)23(15-18-8-4-2-5-9-18)16-19-10-6-3-7-11-19/h2-11,17,20H,12-16H2,1H3/t17-,20+,22+/m0/s1
InChIKeySYGMGZAPNQCMLW-UCNVEGJOSA-N
MW335.45 g/mol
LogP4.03
Rot. Bonds6

About (2S,3S)-2-[(1S)-1-(dibenzylamino)ethyl]-5-oxaspiro[2.4]heptan-4-one

(2S,3S)-2-[(1S)-1-(dibenzylamino)ethyl]-5-oxaspiro[2.4]heptan-4-one (PubChem CID 100936907) has the molecular formula C22H25NO2 and a molecular weight of 335.45 g/mol. Its IUPAC name is (2S,3S)-2-[(1S)-1-(dibenzylamino)ethyl]-5-oxaspiro[2.4]heptan-4-one.

Molecular Properties

Compound Name(2S,3S)-2-[(1S)-1-(dibenzylamino)ethyl]-5-oxaspiro[2.4]heptan-4-one
PubChem CID100936907
Molecular FormulaC22H25NO2
Molecular Weight335.45 g/mol
Exact Mass335.19
IUPAC Name(2S,3S)-2-[(1S)-1-(dibenzylamino)ethyl]-5-oxaspiro[2.4]heptan-4-one
SMILESC[C@@H]([C@H]1C[C@]12CCOC2=O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C22H25NO2/c1-17(20-14-22(20)12-13-25-21(22)24)23(15-18-8-4-2-5-9-18)16-19-10-6-3-7-11-19/h2-11,17,20H,12-16H2,1H3/t17-,20+,22+/m0/s1
InChIKeySYGMGZAPNQCMLW-UCNVEGJOSA-N
XLogP4.03
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 11173187
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(3S,4R)-3-amino-4-[(1S)-1-(dibenzylamino)ethyl]-3-(2-hydroxyethyl)pyrrolidin-2-one
CID 100936901
(3E)-3-[(2S)-2-(dibenzylamino)propylidene]oxolan-2-one
CID 10758128
(3S)-3-benzyl-3-[(1S)-1-hydroxyethyl]oxolan-2-one
CID 101174342
2-(dibenzylamino)-1-[(2S)-1-oxaspiro[2.5]octan-2-yl]propan-1-one
CID 101040917
3-(dibenzylamino)oxy-3-[(E,3R)-3-hydroxybut-1-enyl]oxolan-2-one
CID 102447204
(4R)-4-[(1S)-1-(dibenzylamino)-3-methylbutyl]-4-hydroxy-3,3-dimethyloxolan-2-one
CID 12021492
1-N-benzyl-1-N-(1-cyclopropylethyl)propane-1,2-diamine;hydrochloride
CID 120980321
N,N-dibenzyl-1-fluoropropan-2-amine
CID 70794652
(3S)-3-methyl-3-(phenylmethoxymethyl)oxolan-2-one
CID 176589467
N,N-dibenzyl-1-piperidin-2-ylethanamine
CID 131021341

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(1S)-1-(dibenzylamino)ethyl]-5-oxaspiro[2.4]heptan-4-one?
The IUPAC name of (2S,3S)-2-[(1S)-1-(dibenzylamino)ethyl]-5-oxaspiro[2.4]heptan-4-one (CID 100936907) is (2S,3S)-2-[(1S)-1-(dibenzylamino)ethyl]-5-oxaspiro[2.4]heptan-4-one.
What is the SMILES notation for (2S,3S)-2-[(1S)-1-(dibenzylamino)ethyl]-5-oxaspiro[2.4]heptan-4-one?
The canonical SMILES for (2S,3S)-2-[(1S)-1-(dibenzylamino)ethyl]-5-oxaspiro[2.4]heptan-4-one is C[C@@H]([C@H]1C[C@]12CCOC2=O)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (2S,3S)-2-[(1S)-1-(dibenzylamino)ethyl]-5-oxaspiro[2.4]heptan-4-one?
The InChIKey is SYGMGZAPNQCMLW-UCNVEGJOSA-N. The full InChI is InChI=1S/C22H25NO2/c1-17(20-14-22(20)12-13-25-21(22)24)23(15-18-8-4-2-5-9-18)16-19-10-6-3-7-11-19/h2-11,17,20H,12-16H2,1H3/t17-,20+,22+/m0/s1.
What are the key properties of (2S,3S)-2-[(1S)-1-(dibenzylamino)ethyl]-5-oxaspiro[2.4]heptan-4-one?
(2S,3S)-2-[(1S)-1-(dibenzylamino)ethyl]-5-oxaspiro[2.4]heptan-4-one has a molecular weight of 335.45 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(1S)-1-(dibenzylamino)ethyl]-5-oxaspiro[2.4]heptan-4-one is sourced from PubChem (CID 100936907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).