(4R)-8-[(5-cyano-1-methylpyrrol-3-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

C16H20N4O3 — CID 97124838

IUPAC(4R)-8-[(5-cyano-1-methylpyrrol-3-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
SMILESCn1cc(CN2CCC3(CC2)NC(=O)C[C@H]3C(=O)O)cc1C#N
InChIInChI=1S/C16H20N4O3/c1-19-9-11(6-12(19)8-17)10-20-4-2-16(3-5-20)13(15(22)23)7-14(21)18-16/h6,9,13H,2-5,7,10H2,1H3,(H,18,21)(H,22,23)/t13-/m0/s1
InChIKeyGXKLWYNOPOUGOC-ZDUSSCGKSA-N
MW316.36 g/mol
LogP0.45
Rot. Bonds3

About (4R)-8-[(5-cyano-1-methylpyrrol-3-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

(4R)-8-[(5-cyano-1-methylpyrrol-3-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid (PubChem CID 97124838) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is (4R)-8-[(5-cyano-1-methylpyrrol-3-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid.

Molecular Properties

Compound Name(4R)-8-[(5-cyano-1-methylpyrrol-3-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
PubChem CID97124838
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name(4R)-8-[(5-cyano-1-methylpyrrol-3-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
SMILESCn1cc(CN2CCC3(CC2)NC(=O)C[C@H]3C(=O)O)cc1C#N
InChIInChI=1S/C16H20N4O3/c1-19-9-11(6-12(19)8-17)10-20-4-2-16(3-5-20)13(15(22)23)7-14(21)18-16/h6,9,13H,2-5,7,10H2,1H3,(H,18,21)(H,22,23)/t13-/m0/s1
InChIKeyGXKLWYNOPOUGOC-ZDUSSCGKSA-N
XLogP0.45
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-8-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 97202571
(4R)-8-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 124753241
(4S)-8-[(2,4-dimethoxyphenyl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 97186659
4-[(3-hexyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)methyl]-1-methylpyrrole-2-carbonitrile
CID 70735007
(4R)-8-[(3-methyl-1-benzofuran-2-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 124854223
(4S)-8-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 97192796
4-[[(5S)-7-(2-hydroxyethyl)-6-oxo-2,7-diazaspiro[4.5]decan-2-yl]methyl]-1-methylpyrrole-2-carbonitrile
CID 97149326
(4R)-8-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 97207182
(4S)-8-(1H-benzimidazol-2-ylmethyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 124846890
4-[[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]methyl]-1-methylpyrrole-2-carbonitrile
CID 95888868
4-[(8-benzyl-2,8-diazaspiro[5.5]undecan-2-yl)methyl]-1-methylpyrrole-2-carbonitrile
CID 70759200
8-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 72932474

Frequently Asked Questions

What is the IUPAC name of (4R)-8-[(5-cyano-1-methylpyrrol-3-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid?
The IUPAC name of (4R)-8-[(5-cyano-1-methylpyrrol-3-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid (CID 97124838) is (4R)-8-[(5-cyano-1-methylpyrrol-3-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid.
What is the SMILES notation for (4R)-8-[(5-cyano-1-methylpyrrol-3-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid?
The canonical SMILES for (4R)-8-[(5-cyano-1-methylpyrrol-3-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid is Cn1cc(CN2CCC3(CC2)NC(=O)C[C@H]3C(=O)O)cc1C#N.
What is the InChIKey of (4R)-8-[(5-cyano-1-methylpyrrol-3-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid?
The InChIKey is GXKLWYNOPOUGOC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-19-9-11(6-12(19)8-17)10-20-4-2-16(3-5-20)13(15(22)23)7-14(21)18-16/h6,9,13H,2-5,7,10H2,1H3,(H,18,21)(H,22,23)/t13-/m0/s1.
What are the key properties of (4R)-8-[(5-cyano-1-methylpyrrol-3-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid?
(4R)-8-[(5-cyano-1-methylpyrrol-3-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid has a molecular weight of 316.36 g/mol, XLogP of 0.45, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-8-[(5-cyano-1-methylpyrrol-3-yl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid is sourced from PubChem (CID 97124838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).