(3S)-3-benzyl-4-[(4-methoxyphenyl)methyl]-1-oxa-4-azaspiro[5.5]undecan-5-one

C24H29NO3 — CID 10872588

IUPAC(3S)-3-benzyl-4-[(4-methoxyphenyl)methyl]-1-oxa-4-azaspiro[5.5]undecan-5-one
SMILESCOc1ccc(CN2C(=O)C3(CCCCC3)OC[C@@H]2Cc2ccccc2)cc1
InChIInChI=1S/C24H29NO3/c1-27-22-12-10-20(11-13-22)17-25-21(16-19-8-4-2-5-9-19)18-28-24(23(25)26)14-6-3-7-15-24/h2,4-5,8-13,21H,3,6-7,14-18H2,1H3/t21-/m0/s1
InChIKeyWIVBGTQWFTXSJS-NRFANRHFSA-N
MW379.50 g/mol
LogP4.37
Rot. Bonds5

About (3S)-3-benzyl-4-[(4-methoxyphenyl)methyl]-1-oxa-4-azaspiro[5.5]undecan-5-one

(3S)-3-benzyl-4-[(4-methoxyphenyl)methyl]-1-oxa-4-azaspiro[5.5]undecan-5-one (PubChem CID 10872588) has the molecular formula C24H29NO3 and a molecular weight of 379.50 g/mol. Its IUPAC name is (3S)-3-benzyl-4-[(4-methoxyphenyl)methyl]-1-oxa-4-azaspiro[5.5]undecan-5-one.

Molecular Properties

Compound Name(3S)-3-benzyl-4-[(4-methoxyphenyl)methyl]-1-oxa-4-azaspiro[5.5]undecan-5-one
PubChem CID10872588
Molecular FormulaC24H29NO3
Molecular Weight379.50 g/mol
Exact Mass379.21
IUPAC Name(3S)-3-benzyl-4-[(4-methoxyphenyl)methyl]-1-oxa-4-azaspiro[5.5]undecan-5-one
SMILESCOc1ccc(CN2C(=O)C3(CCCCC3)OC[C@@H]2Cc2ccccc2)cc1
InChIInChI=1S/C24H29NO3/c1-27-22-12-10-20(11-13-22)17-25-21(16-19-8-4-2-5-9-19)18-28-24(23(25)26)14-6-3-7-15-24/h2,4-5,8-13,21H,3,6-7,14-18H2,1H3/t21-/m0/s1
InChIKeyWIVBGTQWFTXSJS-NRFANRHFSA-N
XLogP4.37
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

8-benzyl-9-[(4-methoxyphenyl)methyl]-6-oxa-9-azaspiro[4.5]decan-10-one
CID 23243460
(4S,5R)-1-benzyl-4-hydroxy-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 134850808
3-benzyl-5-ethyl-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 154994700
(3S,8aR)-3-benzyl-2-[(4-methoxyphenyl)methyl]-8a-(3-methylbut-2-enyl)-3,6,7,8-tetrahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 24859770
(4S,5R)-1-benzyl-5-[(4-methoxyphenyl)methyl]-4-phenylmethoxypyrrolidin-2-one
CID 134850809
3-benzyl-4-[(4-methoxyphenyl)methyl]-1-methylpiperazine-2,5-dione
CID 171320911
(4R)-4-benzyl-3-[(2R)-2-(1-hydroxycyclohexyl)-2-(4-methoxyphenyl)acetyl]-1,3-oxazolidin-2-one
CID 69073753
(3R,4S,5R)-1-benzyl-3,4-dihydroxy-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 10881978
(4R)-1-benzyl-3-[(4-methoxyphenyl)methyl]-4-phenyl-4H-pyrimidin-2-one
CID 134944587
3-[(4-methoxyphenyl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 130201562
(2S,6R)-2,4-dibenzyl-6-[(4-methoxyphenyl)methyl]-1-phenylpiperazine
CID 102380045
1-benzyl-4-(1-bromocyclopentyl)-3,3-dimethylazetidin-2-one
CID 11427655

Frequently Asked Questions

What is the IUPAC name of (3S)-3-benzyl-4-[(4-methoxyphenyl)methyl]-1-oxa-4-azaspiro[5.5]undecan-5-one?
The IUPAC name of (3S)-3-benzyl-4-[(4-methoxyphenyl)methyl]-1-oxa-4-azaspiro[5.5]undecan-5-one (CID 10872588) is (3S)-3-benzyl-4-[(4-methoxyphenyl)methyl]-1-oxa-4-azaspiro[5.5]undecan-5-one.
What is the SMILES notation for (3S)-3-benzyl-4-[(4-methoxyphenyl)methyl]-1-oxa-4-azaspiro[5.5]undecan-5-one?
The canonical SMILES for (3S)-3-benzyl-4-[(4-methoxyphenyl)methyl]-1-oxa-4-azaspiro[5.5]undecan-5-one is COc1ccc(CN2C(=O)C3(CCCCC3)OC[C@@H]2Cc2ccccc2)cc1.
What is the InChIKey of (3S)-3-benzyl-4-[(4-methoxyphenyl)methyl]-1-oxa-4-azaspiro[5.5]undecan-5-one?
The InChIKey is WIVBGTQWFTXSJS-NRFANRHFSA-N. The full InChI is InChI=1S/C24H29NO3/c1-27-22-12-10-20(11-13-22)17-25-21(16-19-8-4-2-5-9-19)18-28-24(23(25)26)14-6-3-7-15-24/h2,4-5,8-13,21H,3,6-7,14-18H2,1H3/t21-/m0/s1.
What are the key properties of (3S)-3-benzyl-4-[(4-methoxyphenyl)methyl]-1-oxa-4-azaspiro[5.5]undecan-5-one?
(3S)-3-benzyl-4-[(4-methoxyphenyl)methyl]-1-oxa-4-azaspiro[5.5]undecan-5-one has a molecular weight of 379.50 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-benzyl-4-[(4-methoxyphenyl)methyl]-1-oxa-4-azaspiro[5.5]undecan-5-one is sourced from PubChem (CID 10872588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).