(2S)-2-[9-(3-methoxybenzoyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid

C20H26N2O5 — CID 97124570

IUPAC(2S)-2-[9-(3-methoxybenzoyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
SMILESCOc1cccc(C(=O)N2CCC3(CCC(=O)N([C@@H](C)C(=O)O)C3)CC2)c1
InChIInChI=1S/C20H26N2O5/c1-14(19(25)26)22-13-20(7-6-17(22)23)8-10-21(11-9-20)18(24)15-4-3-5-16(12-15)27-2/h3-5,12,14H,6-11,13H2,1-2H3,(H,25,26)/t14-/m0/s1
InChIKeyWVMIKPMLPABNIS-AWEZNQCLSA-N
MW374.44 g/mol
LogP2.01
Rot. Bonds4

About (2S)-2-[9-(3-methoxybenzoyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid

(2S)-2-[9-(3-methoxybenzoyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid (PubChem CID 97124570) has the molecular formula C20H26N2O5 and a molecular weight of 374.44 g/mol. Its IUPAC name is (2S)-2-[9-(3-methoxybenzoyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[9-(3-methoxybenzoyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
PubChem CID97124570
Molecular FormulaC20H26N2O5
Molecular Weight374.44 g/mol
Exact Mass374.18
IUPAC Name(2S)-2-[9-(3-methoxybenzoyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
SMILESCOc1cccc(C(=O)N2CCC3(CCC(=O)N([C@@H](C)C(=O)O)C3)CC2)c1
InChIInChI=1S/C20H26N2O5/c1-14(19(25)26)22-13-20(7-6-17(22)23)8-10-21(11-9-20)18(24)15-4-3-5-16(12-15)27-2/h3-5,12,14H,6-11,13H2,1-2H3,(H,25,26)/t14-/m0/s1
InChIKeyWVMIKPMLPABNIS-AWEZNQCLSA-N
XLogP2.01
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 ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[9-(3-methoxybenzoyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid with MolForge

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Related Compounds

(2R)-2-[9-(3,4-difluorobenzoyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
CID 97129822
(2R)-2-[9-(5-methylthiophene-3-carbonyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
CID 97151972
(2R)-2-[9-(1-methylpyrazole-4-carbonyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
CID 97138499
(2R)-2-[9-(3-hydroxy-2-methylbenzoyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
CID 97117922
(3-methoxyphenyl)-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)methanone
CID 134078666
(3S)-1-(3-methoxybenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 95020177
9-(3-methoxybenzoyl)-4-phenyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 155986041
azepan-1-yl-(3-methoxyphenyl)methanone
CID 669437
(4S)-8-(3-methoxybenzoyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 97197781
1-(3-methoxybenzoyl)-3,3-dimethylpiperidin-4-one
CID 115269709
9-(3-hydroxybenzoyl)-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72905387
8-(3-methoxybenzoyl)-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 27421170

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[9-(3-methoxybenzoyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid?
The IUPAC name of (2S)-2-[9-(3-methoxybenzoyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid (CID 97124570) is (2S)-2-[9-(3-methoxybenzoyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[9-(3-methoxybenzoyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid?
The canonical SMILES for (2S)-2-[9-(3-methoxybenzoyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid is COc1cccc(C(=O)N2CCC3(CCC(=O)N([C@@H](C)C(=O)O)C3)CC2)c1.
What is the InChIKey of (2S)-2-[9-(3-methoxybenzoyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid?
The InChIKey is WVMIKPMLPABNIS-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H26N2O5/c1-14(19(25)26)22-13-20(7-6-17(22)23)8-10-21(11-9-20)18(24)15-4-3-5-16(12-15)27-2/h3-5,12,14H,6-11,13H2,1-2H3,(H,25,26)/t14-/m0/s1.
What are the key properties of (2S)-2-[9-(3-methoxybenzoyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid?
(2S)-2-[9-(3-methoxybenzoyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid has a molecular weight of 374.44 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[9-(3-methoxybenzoyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid is sourced from PubChem (CID 97124570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).