2-[9-[(4-cyanophenyl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid

C20H25N3O3 — CID 72926826

IUPAC2-[9-[(4-cyanophenyl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
SMILESCC(C(=O)O)N1CC2(CCC1=O)CCN(Cc1ccc(C#N)cc1)CC2
InChIInChI=1S/C20H25N3O3/c1-15(19(25)26)23-14-20(7-6-18(23)24)8-10-22(11-9-20)13-17-4-2-16(12-21)3-5-17/h2-5,15H,6-11,13-14H2,1H3,(H,25,26)
InChIKeyLDGIZVIHURVTPC-UHFFFAOYSA-N
MW355.44 g/mol
LogP2.24
Rot. Bonds4

About 2-[9-[(4-cyanophenyl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid

2-[9-[(4-cyanophenyl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid (PubChem CID 72926826) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is 2-[9-[(4-cyanophenyl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid.

Molecular Properties

Compound Name2-[9-[(4-cyanophenyl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
PubChem CID72926826
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name2-[9-[(4-cyanophenyl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
SMILESCC(C(=O)O)N1CC2(CCC1=O)CCN(Cc1ccc(C#N)cc1)CC2
InChIInChI=1S/C20H25N3O3/c1-15(19(25)26)23-14-20(7-6-18(23)24)8-10-22(11-9-20)13-17-4-2-16(12-21)3-5-17/h2-5,15H,6-11,13-14H2,1H3,(H,25,26)
InChIKeyLDGIZVIHURVTPC-UHFFFAOYSA-N
XLogP2.24
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[9-[(2-ethylphenyl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
CID 70718478
(2S)-2-[3-oxo-9-[(5-propylfuran-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
CID 97147000
4-[[2-(3-hydroxypropyl)-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl]methyl]benzonitrile
CID 70782249
4-[[2-(2-methylpropyl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]benzonitrile
CID 72930130
(2S)-2-[3-oxo-9-(2-phenylacetyl)-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
CID 97134904
9-[[4-(2-aminoethyl)phenyl]methyl]-2-propan-2-yl-2,9-diazaspiro[5.5]undecan-3-one;dihydrochloride
CID 154896501
2-[3-oxo-9-(2-pyrrolidin-1-ylacetyl)-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
CID 72926901
(2S)-2-[3-oxo-9-(2-pyrrolidin-1-ylacetyl)-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
CID 97150258
4-[(9-acetyl-2,9-diazaspiro[5.5]undecan-2-yl)methyl]benzonitrile
CID 3233592
4-[(4-oxopiperidin-1-yl)methyl]benzonitrile
CID 10921862
(2S)-2-[9-(3-methoxybenzoyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
CID 97124570
(2R)-2-[9-(3,4-difluorobenzoyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
CID 97129822

Frequently Asked Questions

What is the IUPAC name of 2-[9-[(4-cyanophenyl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid?
The IUPAC name of 2-[9-[(4-cyanophenyl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid (CID 72926826) is 2-[9-[(4-cyanophenyl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid.
What is the SMILES notation for 2-[9-[(4-cyanophenyl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid?
The canonical SMILES for 2-[9-[(4-cyanophenyl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid is CC(C(=O)O)N1CC2(CCC1=O)CCN(Cc1ccc(C#N)cc1)CC2.
What is the InChIKey of 2-[9-[(4-cyanophenyl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid?
The InChIKey is LDGIZVIHURVTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-15(19(25)26)23-14-20(7-6-18(23)24)8-10-22(11-9-20)13-17-4-2-16(12-21)3-5-17/h2-5,15H,6-11,13-14H2,1H3,(H,25,26).
What are the key properties of 2-[9-[(4-cyanophenyl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid?
2-[9-[(4-cyanophenyl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid has a molecular weight of 355.44 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-[(4-cyanophenyl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid is sourced from PubChem (CID 72926826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).