(6R,7R)-8-(1H-pyrrole-2-carbonyl)-1-oxa-8-azaspiro[5.5]undecane-7-carbonitrile

C15H19N3O2 — CID 124889073

IUPAC(6R,7R)-8-(1H-pyrrole-2-carbonyl)-1-oxa-8-azaspiro[5.5]undecane-7-carbonitrile
SMILESN#C[C@H]1N(C(=O)c2ccc[nH]2)CCC[C@]12CCCCO2
InChIInChI=1S/C15H19N3O2/c16-11-13-15(6-1-2-10-20-15)7-4-9-18(13)14(19)12-5-3-8-17-12/h3,5,8,13,17H,1-2,4,6-7,9-10H2/t13-,15-/m1/s1
InChIKeyPIRJBLVLSQOYKM-UKRRQHHQSA-N
MW273.34 g/mol
LogP2.08
Rot. Bonds1

About (6R,7R)-8-(1H-pyrrole-2-carbonyl)-1-oxa-8-azaspiro[5.5]undecane-7-carbonitrile

(6R,7R)-8-(1H-pyrrole-2-carbonyl)-1-oxa-8-azaspiro[5.5]undecane-7-carbonitrile (PubChem CID 124889073) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is (6R,7R)-8-(1H-pyrrole-2-carbonyl)-1-oxa-8-azaspiro[5.5]undecane-7-carbonitrile.

Molecular Properties

Compound Name(6R,7R)-8-(1H-pyrrole-2-carbonyl)-1-oxa-8-azaspiro[5.5]undecane-7-carbonitrile
PubChem CID124889073
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name(6R,7R)-8-(1H-pyrrole-2-carbonyl)-1-oxa-8-azaspiro[5.5]undecane-7-carbonitrile
SMILESN#C[C@H]1N(C(=O)c2ccc[nH]2)CCC[C@]12CCCCO2
InChIInChI=1S/C15H19N3O2/c16-11-13-15(6-1-2-10-20-15)7-4-9-18(13)14(19)12-5-3-8-17-12/h3,5,8,13,17H,1-2,4,6-7,9-10H2/t13-,15-/m1/s1
InChIKeyPIRJBLVLSQOYKM-UKRRQHHQSA-N
XLogP2.08
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(6S,7S)-8-(1H-pyrrole-2-carbonyl)-1-oxa-8-azaspiro[5.5]undecane-7-carbonitrile
CID 124889074
[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-(1H-pyrrol-2-yl)methanone
CID 97377550
[2-(2-aminoethyl)pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 82507381
3-[(5S,6S)-6-hydroxy-1-oxa-8-azaspiro[4.5]decane-8-carbonyl]-1H-pyridin-2-one
CID 110156204
[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 95639235
4,5-dimethyl-9-(1H-pyrrole-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 131654568
[(2R)-2-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 95762306
oxolan-2-yl-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110807152
[2-(methylaminomethyl)pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone;hydrochloride
CID 119649627
2,8-diazaspiro[4.5]decan-8-yl(1H-pyrrol-2-yl)methanone
CID 115276474
(6S,7S)-8-[(2-phenyl-1,2,4-triazol-3-yl)methyl]-1-oxa-8-azaspiro[5.5]undecane-7-carbonitrile
CID 124728485
[1-(cyclopropylmethyl)-1,8-diazaspiro[4.5]decan-8-yl]-(1H-pyrrol-2-yl)methanone
CID 97493572

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-8-(1H-pyrrole-2-carbonyl)-1-oxa-8-azaspiro[5.5]undecane-7-carbonitrile?
The IUPAC name of (6R,7R)-8-(1H-pyrrole-2-carbonyl)-1-oxa-8-azaspiro[5.5]undecane-7-carbonitrile (CID 124889073) is (6R,7R)-8-(1H-pyrrole-2-carbonyl)-1-oxa-8-azaspiro[5.5]undecane-7-carbonitrile.
What is the SMILES notation for (6R,7R)-8-(1H-pyrrole-2-carbonyl)-1-oxa-8-azaspiro[5.5]undecane-7-carbonitrile?
The canonical SMILES for (6R,7R)-8-(1H-pyrrole-2-carbonyl)-1-oxa-8-azaspiro[5.5]undecane-7-carbonitrile is N#C[C@H]1N(C(=O)c2ccc[nH]2)CCC[C@]12CCCCO2.
What is the InChIKey of (6R,7R)-8-(1H-pyrrole-2-carbonyl)-1-oxa-8-azaspiro[5.5]undecane-7-carbonitrile?
The InChIKey is PIRJBLVLSQOYKM-UKRRQHHQSA-N. The full InChI is InChI=1S/C15H19N3O2/c16-11-13-15(6-1-2-10-20-15)7-4-9-18(13)14(19)12-5-3-8-17-12/h3,5,8,13,17H,1-2,4,6-7,9-10H2/t13-,15-/m1/s1.
What are the key properties of (6R,7R)-8-(1H-pyrrole-2-carbonyl)-1-oxa-8-azaspiro[5.5]undecane-7-carbonitrile?
(6R,7R)-8-(1H-pyrrole-2-carbonyl)-1-oxa-8-azaspiro[5.5]undecane-7-carbonitrile has a molecular weight of 273.34 g/mol, XLogP of 2.08, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-8-(1H-pyrrole-2-carbonyl)-1-oxa-8-azaspiro[5.5]undecane-7-carbonitrile is sourced from PubChem (CID 124889073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).