(3R)-2-(cyclopropanecarbonyl)-8-[2-(4-methylphenoxy)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

C22H28N2O5 — CID 95875779

IUPAC(3R)-2-(cyclopropanecarbonyl)-8-[2-(4-methylphenoxy)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCc1ccc(OCC(=O)N2CCC3(CC2)C[C@H](C(=O)O)N(C(=O)C2CC2)C3)cc1
InChIInChI=1S/C22H28N2O5/c1-15-2-6-17(7-3-15)29-13-19(25)23-10-8-22(9-11-23)12-18(21(27)28)24(14-22)20(26)16-4-5-16/h2-3,6-7,16,18H,4-5,8-14H2,1H3,(H,27,28)/t18-/m1/s1
InChIKeyGJYAKGCEFVYIDN-GOSISDBHSA-N
MW400.48 g/mol
LogP2.08
Rot. Bonds5

About (3R)-2-(cyclopropanecarbonyl)-8-[2-(4-methylphenoxy)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

(3R)-2-(cyclopropanecarbonyl)-8-[2-(4-methylphenoxy)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 95875779) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is (3R)-2-(cyclopropanecarbonyl)-8-[2-(4-methylphenoxy)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-2-(cyclopropanecarbonyl)-8-[2-(4-methylphenoxy)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID95875779
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC Name(3R)-2-(cyclopropanecarbonyl)-8-[2-(4-methylphenoxy)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCc1ccc(OCC(=O)N2CCC3(CC2)C[C@H](C(=O)O)N(C(=O)C2CC2)C3)cc1
InChIInChI=1S/C22H28N2O5/c1-15-2-6-17(7-3-15)29-13-19(25)23-10-8-22(9-11-23)12-18(21(27)28)24(14-22)20(26)16-4-5-16/h2-3,6-7,16,18H,4-5,8-14H2,1H3,(H,27,28)/t18-/m1/s1
InChIKeyGJYAKGCEFVYIDN-GOSISDBHSA-N
XLogP2.08
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R)-2-(cyclopropanecarbonyl)-8-[2-(4-methylphenoxy)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid with MolForge

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Related Compounds

2-(cyclopropanecarbonyl)-8-(2-phenoxyethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 56897997
1-(4,4-dimethylpiperidin-1-yl)-2-(4-methylphenoxy)ethanone
CID 110738619
1-(4-hydroxy-2-methyl-2,9-diazaspiro[5.5]undecan-9-yl)-2-(4-methylphenoxy)ethanone
CID 171907543
(3S)-2-(cyclopropanecarbonyl)-8-(3-phenoxypropyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95729519
2-(cyclopropanecarbonyl)-8-(3-hydroxy-2-methylbenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 70716826
(3S)-8-(cyclopropanecarbonyl)-2-(3-phenylpropanoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95870833
2-(cyclopropanecarbonyl)-8-(3-hydroxy-4-methylbenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 70766225
1-(4-hydroxy-4-methylpiperidin-1-yl)-2-(4-methylphenoxy)ethanone
CID 80706485
1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(4-methylphenoxy)ethanone
CID 110798942
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(4-methylphenoxy)ethanone
CID 110755929
8-(cyclopropanecarbonyl)-2-[2-(4-fluorophenyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 70723113
(3R)-1-[2-(4-methylphenoxy)acetyl]piperidine-3-carboxylic acid
CID 42257542

Frequently Asked Questions

What is the IUPAC name of (3R)-2-(cyclopropanecarbonyl)-8-[2-(4-methylphenoxy)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of (3R)-2-(cyclopropanecarbonyl)-8-[2-(4-methylphenoxy)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 95875779) is (3R)-2-(cyclopropanecarbonyl)-8-[2-(4-methylphenoxy)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for (3R)-2-(cyclopropanecarbonyl)-8-[2-(4-methylphenoxy)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for (3R)-2-(cyclopropanecarbonyl)-8-[2-(4-methylphenoxy)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is Cc1ccc(OCC(=O)N2CCC3(CC2)C[C@H](C(=O)O)N(C(=O)C2CC2)C3)cc1.
What is the InChIKey of (3R)-2-(cyclopropanecarbonyl)-8-[2-(4-methylphenoxy)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is GJYAKGCEFVYIDN-GOSISDBHSA-N. The full InChI is InChI=1S/C22H28N2O5/c1-15-2-6-17(7-3-15)29-13-19(25)23-10-8-22(9-11-23)12-18(21(27)28)24(14-22)20(26)16-4-5-16/h2-3,6-7,16,18H,4-5,8-14H2,1H3,(H,27,28)/t18-/m1/s1.
What are the key properties of (3R)-2-(cyclopropanecarbonyl)-8-[2-(4-methylphenoxy)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
(3R)-2-(cyclopropanecarbonyl)-8-[2-(4-methylphenoxy)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 400.48 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-(cyclopropanecarbonyl)-8-[2-(4-methylphenoxy)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 95875779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).