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

C22H32N2O4 — CID 95658658

IUPAC(3S)-8-benzyl-4-heptanoyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCCCCCCC(=O)N1[C@H](C(=O)O)COC12CCN(Cc1ccccc1)CC2
InChIInChI=1S/C22H32N2O4/c1-2-3-4-8-11-20(25)24-19(21(26)27)17-28-22(24)12-14-23(15-13-22)16-18-9-6-5-7-10-18/h5-7,9-10,19H,2-4,8,11-17H2,1H3,(H,26,27)/t19-/m0/s1
InChIKeyLGQHLDDIFFTYME-IBGZPJMESA-N
MW388.51 g/mol
LogP3.26
Rot. Bonds8

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

(3S)-8-benzyl-4-heptanoyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 95658658) has the molecular formula C22H32N2O4 and a molecular weight of 388.51 g/mol. Its IUPAC name is (3S)-8-benzyl-4-heptanoyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-8-benzyl-4-heptanoyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID95658658
Molecular FormulaC22H32N2O4
Molecular Weight388.51 g/mol
Exact Mass388.24
IUPAC Name(3S)-8-benzyl-4-heptanoyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCCCCCCC(=O)N1[C@H](C(=O)O)COC12CCN(Cc1ccccc1)CC2
InChIInChI=1S/C22H32N2O4/c1-2-3-4-8-11-20(25)24-19(21(26)27)17-28-22(24)12-14-23(15-13-22)16-18-9-6-5-7-10-18/h5-7,9-10,19H,2-4,8,11-17H2,1H3,(H,26,27)/t19-/m0/s1
InChIKeyLGQHLDDIFFTYME-IBGZPJMESA-N
XLogP3.26
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S)-8-benzyl-4-nonanoyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 98109717
8-benzyl-4-(3-phenylpropanoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 75360563
(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-(2-methylbutanoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 75360591
(3S)-4-(2-phenylacetyl)-8-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95658290
(3S)-8-benzyl-4-[2-(4-methoxyphenyl)acetyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95658628
(3S)-8-benzyl-4-[(2S)-2-phenylbutanoyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95658630
(3S)-8-benzyl-4-(3,5-difluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95658691
(3R)-8-benzyl-4-(pyridine-4-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95658672
(3R)-8-benzyl-4-[4-(dimethylamino)benzoyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95658706
(3S)-8-benzyl-4-(3,4-difluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95658695

Frequently Asked Questions

What is the IUPAC name of (3S)-8-benzyl-4-heptanoyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of (3S)-8-benzyl-4-heptanoyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 95658658) is (3S)-8-benzyl-4-heptanoyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for (3S)-8-benzyl-4-heptanoyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for (3S)-8-benzyl-4-heptanoyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid is CCCCCCC(=O)N1[C@H](C(=O)O)COC12CCN(Cc1ccccc1)CC2.
What is the InChIKey of (3S)-8-benzyl-4-heptanoyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is LGQHLDDIFFTYME-IBGZPJMESA-N. The full InChI is InChI=1S/C22H32N2O4/c1-2-3-4-8-11-20(25)24-19(21(26)27)17-28-22(24)12-14-23(15-13-22)16-18-9-6-5-7-10-18/h5-7,9-10,19H,2-4,8,11-17H2,1H3,(H,26,27)/t19-/m0/s1.
What are the key properties of (3S)-8-benzyl-4-heptanoyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid?
(3S)-8-benzyl-4-heptanoyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 388.51 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-8-benzyl-4-heptanoyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 95658658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).