5-(4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl)-1H-pyrrole-3-carbonitrile

C16H21N3O3 — CID 135089310

IUPAC5-(4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl)-1H-pyrrole-3-carbonitrile
SMILESCC1(O)CCOC2(CCN(C(=O)c3cc(C#N)c[nH]3)CC2)C1
InChIInChI=1S/C16H21N3O3/c1-15(21)4-7-22-16(11-15)2-5-19(6-3-16)14(20)13-8-12(9-17)10-18-13/h8,10,18,21H,2-7,11H2,1H3
InChIKeyFJDDLZFQQBUZMN-UHFFFAOYSA-N
MW303.36 g/mol
LogP1.42
Rot. Bonds1

About 5-(4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl)-1H-pyrrole-3-carbonitrile

5-(4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl)-1H-pyrrole-3-carbonitrile (PubChem CID 135089310) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is 5-(4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl)-1H-pyrrole-3-carbonitrile.

Molecular Properties

Compound Name5-(4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl)-1H-pyrrole-3-carbonitrile
PubChem CID135089310
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name5-(4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl)-1H-pyrrole-3-carbonitrile
SMILESCC1(O)CCOC2(CCN(C(=O)c3cc(C#N)c[nH]3)CC2)C1
InChIInChI=1S/C16H21N3O3/c1-15(21)4-7-22-16(11-15)2-5-19(6-3-16)14(20)13-8-12(9-17)10-18-13/h8,10,18,21H,2-7,11H2,1H3
InChIKeyFJDDLZFQQBUZMN-UHFFFAOYSA-N
XLogP1.42
TPSA89.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4S,5R)-9-(4-cyano-1H-pyrrole-2-carbonyl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]acetamide
CID 165421605
5-[4-(furan-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane-9-carbonyl]-1H-pyrrole-3-carbonitrile
CID 131907059
(3-chloro-5-methoxyphenyl)-(4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone
CID 135120395
(4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-[3-(2-methoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 135094324
5-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidine-1-carbonyl]-1H-pyrrole-3-carbonitrile
CID 125170629
5-[(3S)-3-piperidin-1-ylpyrrolidine-1-carbonyl]-1H-pyrrole-3-carbonitrile
CID 125130874
(4-chloro-1H-pyrrol-2-yl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 80706740
[2-amino-6-(2-methylpropyl)pyrimidin-4-yl]-(4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone
CID 135110690
5-[4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)piperazine-1-carbonyl]-1H-pyrrole-3-carbonitrile
CID 71856507
5-[2-(5-methoxy-2-pyridinyl)spiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-carbonyl]-1H-pyrrole-3-carbonitrile
CID 170513012
ethyl 4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate
CID 75485633
(4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-(1-methyl-3-phenylpyrazol-5-yl)methanone
CID 164688171

Frequently Asked Questions

What is the IUPAC name of 5-(4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl)-1H-pyrrole-3-carbonitrile?
The IUPAC name of 5-(4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl)-1H-pyrrole-3-carbonitrile (CID 135089310) is 5-(4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl)-1H-pyrrole-3-carbonitrile.
What is the SMILES notation for 5-(4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl)-1H-pyrrole-3-carbonitrile?
The canonical SMILES for 5-(4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl)-1H-pyrrole-3-carbonitrile is CC1(O)CCOC2(CCN(C(=O)c3cc(C#N)c[nH]3)CC2)C1.
What is the InChIKey of 5-(4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl)-1H-pyrrole-3-carbonitrile?
The InChIKey is FJDDLZFQQBUZMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-15(21)4-7-22-16(11-15)2-5-19(6-3-16)14(20)13-8-12(9-17)10-18-13/h8,10,18,21H,2-7,11H2,1H3.
What are the key properties of 5-(4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl)-1H-pyrrole-3-carbonitrile?
5-(4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl)-1H-pyrrole-3-carbonitrile has a molecular weight of 303.36 g/mol, XLogP of 1.42, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl)-1H-pyrrole-3-carbonitrile is sourced from PubChem (CID 135089310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).