(3S)-2-acetyl-8-[2-(3-methoxyphenyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

C20H26N2O5 — CID 96572387

IUPAC(3S)-2-acetyl-8-[2-(3-methoxyphenyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCOc1cccc(CC(=O)N2CCC3(CC2)C[C@@H](C(=O)O)N(C(C)=O)C3)c1
InChIInChI=1S/C20H26N2O5/c1-14(23)22-13-20(12-17(22)19(25)26)6-8-21(9-7-20)18(24)11-15-4-3-5-16(10-15)27-2/h3-5,10,17H,6-9,11-13H2,1-2H3,(H,25,26)/t17-/m0/s1
InChIKeyKGPBPQPFPCKIJT-KRWDZBQOSA-N
MW374.44 g/mol
LogP1.55
Rot. Bonds4

About (3S)-2-acetyl-8-[2-(3-methoxyphenyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

(3S)-2-acetyl-8-[2-(3-methoxyphenyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 96572387) has the molecular formula C20H26N2O5 and a molecular weight of 374.44 g/mol. Its IUPAC name is (3S)-2-acetyl-8-[2-(3-methoxyphenyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-acetyl-8-[2-(3-methoxyphenyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID96572387
Molecular FormulaC20H26N2O5
Molecular Weight374.44 g/mol
Exact Mass374.18
IUPAC Name(3S)-2-acetyl-8-[2-(3-methoxyphenyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCOc1cccc(CC(=O)N2CCC3(CC2)C[C@@H](C(=O)O)N(C(C)=O)C3)c1
InChIInChI=1S/C20H26N2O5/c1-14(23)22-13-20(12-17(22)19(25)26)6-8-21(9-7-20)18(24)11-15-4-3-5-16(10-15)27-2/h3-5,10,17H,6-9,11-13H2,1-2H3,(H,25,26)/t17-/m0/s1
InChIKeyKGPBPQPFPCKIJT-KRWDZBQOSA-N
XLogP1.55
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-2-acetyl-8-[2-(4-chlorophenyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 97127872
8-(cyclopropanecarbonyl)-2-(3-methoxybenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 70729245
1-[2-[2-(2-methoxyethoxy)acetyl]-2,8-diazaspiro[4.5]decan-8-yl]-2-(3-methoxyphenyl)ethanone
CID 3812253
(3R)-2-acetyl-8-[(3-hydroxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 96577027
2-(3-methoxyphenyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone
CID 9372538
2-(3-methoxyphenyl)-1-(1-oxa-4-thia-8-azaspiro[4.5]decan-8-yl)ethanone
CID 90510623
1-(4-benzylpiperidin-1-yl)-2-(3-methoxyphenyl)ethanone
CID 127120206
2-acetyl-8-(2-cyclopentylacetyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 134078658
2-acetyl-8-(3-pyridin-2-ylpropanoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 72909955
1-[4-(1-aminocyclopentanecarbonyl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 119306909
1-[2-(3-methoxyphenyl)acetyl]azepane-2-carboxylic acid
CID 64559530
1-[4-(1-bromoethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 106839428

Frequently Asked Questions

What is the IUPAC name of (3S)-2-acetyl-8-[2-(3-methoxyphenyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of (3S)-2-acetyl-8-[2-(3-methoxyphenyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 96572387) is (3S)-2-acetyl-8-[2-(3-methoxyphenyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for (3S)-2-acetyl-8-[2-(3-methoxyphenyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for (3S)-2-acetyl-8-[2-(3-methoxyphenyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is COc1cccc(CC(=O)N2CCC3(CC2)C[C@@H](C(=O)O)N(C(C)=O)C3)c1.
What is the InChIKey of (3S)-2-acetyl-8-[2-(3-methoxyphenyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is KGPBPQPFPCKIJT-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H26N2O5/c1-14(23)22-13-20(12-17(22)19(25)26)6-8-21(9-7-20)18(24)11-15-4-3-5-16(10-15)27-2/h3-5,10,17H,6-9,11-13H2,1-2H3,(H,25,26)/t17-/m0/s1.
What are the key properties of (3S)-2-acetyl-8-[2-(3-methoxyphenyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
(3S)-2-acetyl-8-[2-(3-methoxyphenyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 374.44 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-acetyl-8-[2-(3-methoxyphenyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 96572387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).