(4S)-2-oxo-8-[3-(1H-pyrazol-4-yl)propanoyl]-1,8-diazaspiro[4.5]decane-4-carboxylic acid

C15H20N4O4 — CID 97115702

IUPAC(4S)-2-oxo-8-[3-(1H-pyrazol-4-yl)propanoyl]-1,8-diazaspiro[4.5]decane-4-carboxylic acid
SMILESO=C1C[C@H](C(=O)O)C2(CCN(C(=O)CCc3cn[nH]c3)CC2)N1
InChIInChI=1S/C15H20N4O4/c20-12-7-11(14(22)23)15(18-12)3-5-19(6-4-15)13(21)2-1-10-8-16-17-9-10/h8-9,11H,1-7H2,(H,16,17)(H,18,20)(H,22,23)/t11-/m1/s1
InChIKeyJAUWBIBQWBKQPW-LLVKDONJSA-N
MW320.35 g/mol
LogP-0.08
Rot. Bonds4

About (4S)-2-oxo-8-[3-(1H-pyrazol-4-yl)propanoyl]-1,8-diazaspiro[4.5]decane-4-carboxylic acid

(4S)-2-oxo-8-[3-(1H-pyrazol-4-yl)propanoyl]-1,8-diazaspiro[4.5]decane-4-carboxylic acid (PubChem CID 97115702) has the molecular formula C15H20N4O4 and a molecular weight of 320.35 g/mol. Its IUPAC name is (4S)-2-oxo-8-[3-(1H-pyrazol-4-yl)propanoyl]-1,8-diazaspiro[4.5]decane-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-2-oxo-8-[3-(1H-pyrazol-4-yl)propanoyl]-1,8-diazaspiro[4.5]decane-4-carboxylic acid
PubChem CID97115702
Molecular FormulaC15H20N4O4
Molecular Weight320.35 g/mol
Exact Mass320.15
IUPAC Name(4S)-2-oxo-8-[3-(1H-pyrazol-4-yl)propanoyl]-1,8-diazaspiro[4.5]decane-4-carboxylic acid
SMILESO=C1C[C@H](C(=O)O)C2(CCN(C(=O)CCc3cn[nH]c3)CC2)N1
InChIInChI=1S/C15H20N4O4/c20-12-7-11(14(22)23)15(18-12)3-5-19(6-4-15)13(21)2-1-10-8-16-17-9-10/h8-9,11H,1-7H2,(H,16,17)(H,18,20)(H,22,23)/t11-/m1/s1
InChIKeyJAUWBIBQWBKQPW-LLVKDONJSA-N
XLogP-0.08
TPSA115.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 5-0.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

8-[3-(2-methoxyphenyl)propanoyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 72913545
(4S)-2-oxo-8-(2-phenylethylcarbamoyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 97207799
1-(4-heptylpiperazin-1-yl)-3-(1H-pyrazol-4-yl)propan-1-one
CID 131933931
8-(4-chloro-1-methylpyrazole-3-carbonyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 72867678
1-[4-[(2S)-1-methylpyrrolidine-2-carbonyl]-1,4-diazepan-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one
CID 134704915
1-[(4S)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one
CID 126434333
1-[(4R)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one
CID 126434334
1-[(1R,2R)-1-amino-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-4-(1H-pyrazol-4-yl)butan-1-one
CID 56912996
(2R)-4-[4-(1H-pyrazol-4-yl)butanoyl]piperazine-2-carboxylic acid
CID 95555728
8-(2-methoxypyridine-4-carbonyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 72871159
(9R,10S)-9,10-dihydroxy-1'-[4-(1H-pyrazol-4-yl)butanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-4-one
CID 110075068
(4S)-8-[(3-fluorophenyl)methylcarbamoyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 97130935

Frequently Asked Questions

What is the IUPAC name of (4S)-2-oxo-8-[3-(1H-pyrazol-4-yl)propanoyl]-1,8-diazaspiro[4.5]decane-4-carboxylic acid?
The IUPAC name of (4S)-2-oxo-8-[3-(1H-pyrazol-4-yl)propanoyl]-1,8-diazaspiro[4.5]decane-4-carboxylic acid (CID 97115702) is (4S)-2-oxo-8-[3-(1H-pyrazol-4-yl)propanoyl]-1,8-diazaspiro[4.5]decane-4-carboxylic acid.
What is the SMILES notation for (4S)-2-oxo-8-[3-(1H-pyrazol-4-yl)propanoyl]-1,8-diazaspiro[4.5]decane-4-carboxylic acid?
The canonical SMILES for (4S)-2-oxo-8-[3-(1H-pyrazol-4-yl)propanoyl]-1,8-diazaspiro[4.5]decane-4-carboxylic acid is O=C1C[C@H](C(=O)O)C2(CCN(C(=O)CCc3cn[nH]c3)CC2)N1.
What is the InChIKey of (4S)-2-oxo-8-[3-(1H-pyrazol-4-yl)propanoyl]-1,8-diazaspiro[4.5]decane-4-carboxylic acid?
The InChIKey is JAUWBIBQWBKQPW-LLVKDONJSA-N. The full InChI is InChI=1S/C15H20N4O4/c20-12-7-11(14(22)23)15(18-12)3-5-19(6-4-15)13(21)2-1-10-8-16-17-9-10/h8-9,11H,1-7H2,(H,16,17)(H,18,20)(H,22,23)/t11-/m1/s1.
What are the key properties of (4S)-2-oxo-8-[3-(1H-pyrazol-4-yl)propanoyl]-1,8-diazaspiro[4.5]decane-4-carboxylic acid?
(4S)-2-oxo-8-[3-(1H-pyrazol-4-yl)propanoyl]-1,8-diazaspiro[4.5]decane-4-carboxylic acid has a molecular weight of 320.35 g/mol, XLogP of -0.08, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-oxo-8-[3-(1H-pyrazol-4-yl)propanoyl]-1,8-diazaspiro[4.5]decane-4-carboxylic acid is sourced from PubChem (CID 97115702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).