(3S)-8-benzyl-4-[(2S)-2-phenylbutanoyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid

C25H30N2O4 — CID 95658630

IUPAC(3S)-8-benzyl-4-[(2S)-2-phenylbutanoyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCC[C@H](C(=O)N1[C@H](C(=O)O)COC12CCN(Cc1ccccc1)CC2)c1ccccc1
InChIInChI=1S/C25H30N2O4/c1-2-21(20-11-7-4-8-12-20)23(28)27-22(24(29)30)18-31-25(27)13-15-26(16-14-25)17-19-9-5-3-6-10-19/h3-12,21-22H,2,13-18H2,1H3,(H,29,30)/t21-,22-/m0/s1
InChIKeyGEHIEJFHPFJMAP-VXKWHMMOSA-N
MW422.53 g/mol
LogP3.48
Rot. Bonds6

About (3S)-8-benzyl-4-[(2S)-2-phenylbutanoyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid

(3S)-8-benzyl-4-[(2S)-2-phenylbutanoyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 95658630) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is (3S)-8-benzyl-4-[(2S)-2-phenylbutanoyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-8-benzyl-4-[(2S)-2-phenylbutanoyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID95658630
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name(3S)-8-benzyl-4-[(2S)-2-phenylbutanoyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCC[C@H](C(=O)N1[C@H](C(=O)O)COC12CCN(Cc1ccccc1)CC2)c1ccccc1
InChIInChI=1S/C25H30N2O4/c1-2-21(20-11-7-4-8-12-20)23(28)27-22(24(29)30)18-31-25(27)13-15-26(16-14-25)17-19-9-5-3-6-10-19/h3-12,21-22H,2,13-18H2,1H3,(H,29,30)/t21-,22-/m0/s1
InChIKeyGEHIEJFHPFJMAP-VXKWHMMOSA-N
XLogP3.48
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-8-benzyl-4-[(2S)-2-phenylbutanoyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid with MolForge

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Related Compounds

(3R)-4-[(2S)-2-phenylbutanoyl]-8-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95658334
8-benzyl-4-(2-methylbutanoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 75360591
(3S)-8-methyl-4-[(2S)-2-phenylbutanoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
CID 95657883
(3S)-8-benzyl-4-(2-methoxyacetyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95658677
8-benzyl-4-(3,3-dimethylbutanoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 75360560
8-benzyl-4-(3-phenylpropanoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 75360563
(3S)-8-benzyl-4-heptanoyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95658658
(3S)-8-benzyl-4-nonanoyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 98109717
(3R)-8-benzyl-4-(pyridine-4-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95658672
(3S)-8-benzyl-4-(3,5-difluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95658691
(3R)-8-benzyl-4-[4-(dimethylamino)benzoyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95658706
(3S)-8-benzyl-4-[2-(4-methoxyphenyl)acetyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95658628

Frequently Asked Questions

What is the IUPAC name of (3S)-8-benzyl-4-[(2S)-2-phenylbutanoyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of (3S)-8-benzyl-4-[(2S)-2-phenylbutanoyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 95658630) is (3S)-8-benzyl-4-[(2S)-2-phenylbutanoyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for (3S)-8-benzyl-4-[(2S)-2-phenylbutanoyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for (3S)-8-benzyl-4-[(2S)-2-phenylbutanoyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid is CC[C@H](C(=O)N1[C@H](C(=O)O)COC12CCN(Cc1ccccc1)CC2)c1ccccc1.
What is the InChIKey of (3S)-8-benzyl-4-[(2S)-2-phenylbutanoyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is GEHIEJFHPFJMAP-VXKWHMMOSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-2-21(20-11-7-4-8-12-20)23(28)27-22(24(29)30)18-31-25(27)13-15-26(16-14-25)17-19-9-5-3-6-10-19/h3-12,21-22H,2,13-18H2,1H3,(H,29,30)/t21-,22-/m0/s1.
What are the key properties of (3S)-8-benzyl-4-[(2S)-2-phenylbutanoyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid?
(3S)-8-benzyl-4-[(2S)-2-phenylbutanoyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 422.53 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-8-benzyl-4-[(2S)-2-phenylbutanoyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 95658630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).