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

C14H19N3O3 — CID 131689982

IUPAC5-methyl-9-(1H-pyrrole-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCC1NC(=O)COC12CCN(C(=O)c1cc[nH]c1)CC2
InChIInChI=1S/C14H19N3O3/c1-10-14(20-9-12(18)16-10)3-6-17(7-4-14)13(19)11-2-5-15-8-11/h2,5,8,10,15H,3-4,6-7,9H2,1H3,(H,16,18)
InChIKeyJAQNYZBYFFKQKQ-UHFFFAOYSA-N
MW277.32 g/mol
LogP0.52
Rot. Bonds1

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

5-methyl-9-(1H-pyrrole-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 131689982) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 5-methyl-9-(1H-pyrrole-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name5-methyl-9-(1H-pyrrole-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID131689982
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name5-methyl-9-(1H-pyrrole-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCC1NC(=O)COC12CCN(C(=O)c1cc[nH]c1)CC2
InChIInChI=1S/C14H19N3O3/c1-10-14(20-9-12(18)16-10)3-6-17(7-4-14)13(19)11-2-5-15-8-11/h2,5,8,10,15H,3-4,6-7,9H2,1H3,(H,16,18)
InChIKeyJAQNYZBYFFKQKQ-UHFFFAOYSA-N
XLogP0.52
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-methyl-9-(thiophene-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 131649587
1,4-dioxa-8-azaspiro[4.5]decan-8-yl(1H-pyrrol-3-yl)methanone
CID 110691096
[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]-(1H-pyrrol-3-yl)methanone
CID 129487614
N-[(4S,5R)-5-hydroxy-4-methyl-9-(1H-pyrrole-3-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]benzamide
CID 165426728
4,5-dimethyl-9-(1H-pyrrole-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 131654568
(5S)-5-methyl-9-methylsulfonyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97384747
azepan-1-yl(1H-pyrrol-3-yl)methanone
CID 110691126
cyclobutyl-[4-(1H-pyrrole-3-carbonyl)piperazin-1-yl]methanone
CID 110803788
[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]-(1H-pyrrol-3-yl)methanone
CID 70784479
[4-(1-methylpyrrole-3-carbonyl)piperazin-1-yl]-(1H-pyrrol-3-yl)methanone
CID 110815355
9-(4-methoxybenzoyl)-4,5-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 134070740
[2-(methoxymethyl)-1-methylsulfonyl-1,8-diazaspiro[4.5]decan-8-yl]-(1H-pyrrol-3-yl)methanone
CID 131688880

Frequently Asked Questions

What is the IUPAC name of 5-methyl-9-(1H-pyrrole-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 5-methyl-9-(1H-pyrrole-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 131689982) is 5-methyl-9-(1H-pyrrole-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 5-methyl-9-(1H-pyrrole-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 5-methyl-9-(1H-pyrrole-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is CC1NC(=O)COC12CCN(C(=O)c1cc[nH]c1)CC2.
What is the InChIKey of 5-methyl-9-(1H-pyrrole-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is JAQNYZBYFFKQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-10-14(20-9-12(18)16-10)3-6-17(7-4-14)13(19)11-2-5-15-8-11/h2,5,8,10,15H,3-4,6-7,9H2,1H3,(H,16,18).
What are the key properties of 5-methyl-9-(1H-pyrrole-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
5-methyl-9-(1H-pyrrole-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 277.32 g/mol, XLogP of 0.52, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-9-(1H-pyrrole-3-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 131689982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).