4,5-dimethyl-9-(1H-pyrrole-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C15H21N3O3 — CID 131654568

IUPAC4,5-dimethyl-9-(1H-pyrrole-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCC1N(C)C(=O)COC12CCN(C(=O)c1ccc[nH]1)CC2
InChIInChI=1S/C15H21N3O3/c1-11-15(21-10-13(19)17(11)2)5-8-18(9-6-15)14(20)12-4-3-7-16-12/h3-4,7,11,16H,5-6,8-10H2,1-2H3
InChIKeyINRKHVRKLFUGJH-UHFFFAOYSA-N
MW291.35 g/mol
LogP0.87
Rot. Bonds1

About 4,5-dimethyl-9-(1H-pyrrole-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

4,5-dimethyl-9-(1H-pyrrole-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 131654568) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 4,5-dimethyl-9-(1H-pyrrole-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name4,5-dimethyl-9-(1H-pyrrole-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID131654568
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name4,5-dimethyl-9-(1H-pyrrole-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCC1N(C)C(=O)COC12CCN(C(=O)c1ccc[nH]1)CC2
InChIInChI=1S/C15H21N3O3/c1-11-15(21-10-13(19)17(11)2)5-8-18(9-6-15)14(20)12-4-3-7-16-12/h3-4,7,11,16H,5-6,8-10H2,1-2H3
InChIKeyINRKHVRKLFUGJH-UHFFFAOYSA-N
XLogP0.87
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4,5-dimethyl-9-(1,2-oxazole-5-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 131645214
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CID 134070740
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CID 97471553
5-methyl-9-(1H-pyrrole-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 131689982
[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]-(1H-pyrrol-2-yl)methanone
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3,3-dimethyl-1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]butan-1-one
CID 110803998
5-methyl-9-(thiophene-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 131649587
(4-ethylpiperazin-1-yl)-(1H-pyrrol-2-yl)methanone
CID 110690985
2,8-diazaspiro[4.5]decan-8-yl(1H-pyrrol-2-yl)methanone
CID 115276474
1H-pyrrol-2-yl-[4-(2-sulfanylethyl)piperazin-1-yl]methanone
CID 115273300
oxolan-2-yl-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110807152
4-(1H-pyrrole-2-carbonyl)piperazine-1-sulfonamide
CID 61128995

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-9-(1H-pyrrole-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 4,5-dimethyl-9-(1H-pyrrole-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 131654568) is 4,5-dimethyl-9-(1H-pyrrole-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 4,5-dimethyl-9-(1H-pyrrole-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 4,5-dimethyl-9-(1H-pyrrole-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is CC1N(C)C(=O)COC12CCN(C(=O)c1ccc[nH]1)CC2.
What is the InChIKey of 4,5-dimethyl-9-(1H-pyrrole-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is INRKHVRKLFUGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-11-15(21-10-13(19)17(11)2)5-8-18(9-6-15)14(20)12-4-3-7-16-12/h3-4,7,11,16H,5-6,8-10H2,1-2H3.
What are the key properties of 4,5-dimethyl-9-(1H-pyrrole-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
4,5-dimethyl-9-(1H-pyrrole-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 291.35 g/mol, XLogP of 0.87, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-9-(1H-pyrrole-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 131654568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).