1-(3-cyclopropyl-5-oxa-2-azaspiro[3.4]octan-2-yl)-4-thiophen-2-ylbutane-1,4-dione

C17H21NO3S — CID 126804464

IUPAC1-(3-cyclopropyl-5-oxa-2-azaspiro[3.4]octan-2-yl)-4-thiophen-2-ylbutane-1,4-dione
SMILESO=C(CCC(=O)N1CC2(CCCO2)C1C1CC1)c1cccs1
InChIInChI=1S/C17H21NO3S/c19-13(14-3-1-10-22-14)6-7-15(20)18-11-17(8-2-9-21-17)16(18)12-4-5-12/h1,3,10,12,16H,2,4-9,11H2
InChIKeyAWOJDASFWZDBQC-UHFFFAOYSA-N
MW319.43 g/mol
LogP2.88
Rot. Bonds5

About 1-(3-cyclopropyl-5-oxa-2-azaspiro[3.4]octan-2-yl)-4-thiophen-2-ylbutane-1,4-dione

1-(3-cyclopropyl-5-oxa-2-azaspiro[3.4]octan-2-yl)-4-thiophen-2-ylbutane-1,4-dione (PubChem CID 126804464) has the molecular formula C17H21NO3S and a molecular weight of 319.43 g/mol. Its IUPAC name is 1-(3-cyclopropyl-5-oxa-2-azaspiro[3.4]octan-2-yl)-4-thiophen-2-ylbutane-1,4-dione.

Molecular Properties

Compound Name1-(3-cyclopropyl-5-oxa-2-azaspiro[3.4]octan-2-yl)-4-thiophen-2-ylbutane-1,4-dione
PubChem CID126804464
Molecular FormulaC17H21NO3S
Molecular Weight319.43 g/mol
Exact Mass319.12
IUPAC Name1-(3-cyclopropyl-5-oxa-2-azaspiro[3.4]octan-2-yl)-4-thiophen-2-ylbutane-1,4-dione
SMILESO=C(CCC(=O)N1CC2(CCCO2)C1C1CC1)c1cccs1
InChIInChI=1S/C17H21NO3S/c19-13(14-3-1-10-22-14)6-7-15(20)18-11-17(8-2-9-21-17)16(18)12-4-5-12/h1,3,10,12,16H,2,4-9,11H2
InChIKeyAWOJDASFWZDBQC-UHFFFAOYSA-N
XLogP2.88
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(3-cyclopropyl-5-oxa-2-azaspiro[3.4]octan-2-yl)-4-thiophen-2-ylbutane-1,4-dione with MolForge

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Related Compounds

1-[2-(aminomethyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride
CID 119630856
[5-(3-cyclopropyl-5-oxa-2-azaspiro[3.4]octane-2-carbonyl)-3-pyridinyl]-(3-cyclopropyl-5-oxa-2-azaspiro[3.4]octan-2-yl)methanone
CID 166208477
(3aS,6aR)-2-(4-oxo-4-thiophen-2-ylbutanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682311
1-thiophen-2-ylpentane-1,4-dione
CID 2741853
1-(3-phenylmorpholin-4-yl)-4-thiophen-2-ylbutane-1,4-dione
CID 71993259
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride
CID 119648537
N-cyclohexyl-4-(4-oxo-4-thiophen-2-ylbutanoyl)piperazine-1-carboxamide
CID 110346795
1-[4-(2-morpholin-4-yl-2-oxoacetyl)piperazin-1-yl]-4-thiophen-2-ylbutane-1,4-dione
CID 55470357
1-[(3R)-3-aminopyrrolidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride
CID 119409157
1-[(3S)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-4-thiophen-2-ylbutane-1,4-dione
CID 125137413
1-[4-(3-aminopropoxy)piperidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride
CID 119661499
1-piperazin-1-yl-4-thiophen-2-ylbutane-1,4-dione;hydrochloride
CID 119400033

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclopropyl-5-oxa-2-azaspiro[3.4]octan-2-yl)-4-thiophen-2-ylbutane-1,4-dione?
The IUPAC name of 1-(3-cyclopropyl-5-oxa-2-azaspiro[3.4]octan-2-yl)-4-thiophen-2-ylbutane-1,4-dione (CID 126804464) is 1-(3-cyclopropyl-5-oxa-2-azaspiro[3.4]octan-2-yl)-4-thiophen-2-ylbutane-1,4-dione.
What is the SMILES notation for 1-(3-cyclopropyl-5-oxa-2-azaspiro[3.4]octan-2-yl)-4-thiophen-2-ylbutane-1,4-dione?
The canonical SMILES for 1-(3-cyclopropyl-5-oxa-2-azaspiro[3.4]octan-2-yl)-4-thiophen-2-ylbutane-1,4-dione is O=C(CCC(=O)N1CC2(CCCO2)C1C1CC1)c1cccs1.
What is the InChIKey of 1-(3-cyclopropyl-5-oxa-2-azaspiro[3.4]octan-2-yl)-4-thiophen-2-ylbutane-1,4-dione?
The InChIKey is AWOJDASFWZDBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3S/c19-13(14-3-1-10-22-14)6-7-15(20)18-11-17(8-2-9-21-17)16(18)12-4-5-12/h1,3,10,12,16H,2,4-9,11H2.
What are the key properties of 1-(3-cyclopropyl-5-oxa-2-azaspiro[3.4]octan-2-yl)-4-thiophen-2-ylbutane-1,4-dione?
1-(3-cyclopropyl-5-oxa-2-azaspiro[3.4]octan-2-yl)-4-thiophen-2-ylbutane-1,4-dione has a molecular weight of 319.43 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclopropyl-5-oxa-2-azaspiro[3.4]octan-2-yl)-4-thiophen-2-ylbutane-1,4-dione is sourced from PubChem (CID 126804464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).