methyl 8-[3-(2-fluorophenyl)butanoyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxylate

C19H23FN2O4 — CID 75455479

IUPACmethyl 8-[3-(2-fluorophenyl)butanoyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxylate
SMILESCOC(=O)C1=NOC2(CCN(C(=O)CC(C)c3ccccc3F)CC2)C1
InChIInChI=1S/C19H23FN2O4/c1-13(14-5-3-4-6-15(14)20)11-17(23)22-9-7-19(8-10-22)12-16(21-26-19)18(24)25-2/h3-6,13H,7-12H2,1-2H3
InChIKeyTXGHDMFOUXLDRD-UHFFFAOYSA-N
MW362.40 g/mol
LogP2.63
Rot. Bonds4

About methyl 8-[3-(2-fluorophenyl)butanoyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxylate

methyl 8-[3-(2-fluorophenyl)butanoyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxylate (PubChem CID 75455479) has the molecular formula C19H23FN2O4 and a molecular weight of 362.40 g/mol. Its IUPAC name is methyl 8-[3-(2-fluorophenyl)butanoyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxylate.

Molecular Properties

Compound Namemethyl 8-[3-(2-fluorophenyl)butanoyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxylate
PubChem CID75455479
Molecular FormulaC19H23FN2O4
Molecular Weight362.40 g/mol
Exact Mass362.16
IUPAC Namemethyl 8-[3-(2-fluorophenyl)butanoyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxylate
SMILESCOC(=O)C1=NOC2(CCN(C(=O)CC(C)c3ccccc3F)CC2)C1
InChIInChI=1S/C19H23FN2O4/c1-13(14-5-3-4-6-15(14)20)11-17(23)22-9-7-19(8-10-22)12-16(21-26-19)18(24)25-2/h3-6,13H,7-12H2,1-2H3
InChIKeyTXGHDMFOUXLDRD-UHFFFAOYSA-N
XLogP2.63
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 8-[3-(2-fluorophenyl)butanoyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxylate with MolForge

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Related Compounds

6-[3-(2-fluorophenyl)butanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175510
(3R)-3-(2-fluorophenyl)-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]butan-1-one
CID 95348820
3-(2-fluorophenyl)-1-piperazin-1-ylbutan-1-one;hydrochloride
CID 119403904
methyl 8-[(2R)-2-butoxypropanoyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxylate
CID 97352188
1-[3-(2-fluorophenyl)butanoyl]piperidine-4-carboxylic acid
CID 119166742
1-[(3S)-3-(2-fluorophenyl)butanoyl]piperidine-4-carboxylic acid
CID 124688108
1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2-fluorophenyl)butan-1-one;hydrochloride
CID 119520970
(3R)-3-(2-fluorophenyl)-1-[4-[(1R,2R)-2-hydroxycyclopentyl]piperazin-1-yl]butan-1-one
CID 124733179
(3S)-3-(2-fluorophenyl)-1-[(3S)-3-methylpiperazin-1-yl]butan-1-one
CID 124694280
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(2-fluorophenyl)butan-1-one;hydrochloride
CID 119664692
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(2-fluorophenyl)butan-1-one;hydrochloride
CID 120658547
methyl 1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxylate;hydrochloride
CID 75412059

Frequently Asked Questions

What is the IUPAC name of methyl 8-[3-(2-fluorophenyl)butanoyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxylate?
The IUPAC name of methyl 8-[3-(2-fluorophenyl)butanoyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxylate (CID 75455479) is methyl 8-[3-(2-fluorophenyl)butanoyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxylate.
What is the SMILES notation for methyl 8-[3-(2-fluorophenyl)butanoyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxylate?
The canonical SMILES for methyl 8-[3-(2-fluorophenyl)butanoyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxylate is COC(=O)C1=NOC2(CCN(C(=O)CC(C)c3ccccc3F)CC2)C1.
What is the InChIKey of methyl 8-[3-(2-fluorophenyl)butanoyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxylate?
The InChIKey is TXGHDMFOUXLDRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN2O4/c1-13(14-5-3-4-6-15(14)20)11-17(23)22-9-7-19(8-10-22)12-16(21-26-19)18(24)25-2/h3-6,13H,7-12H2,1-2H3.
What are the key properties of methyl 8-[3-(2-fluorophenyl)butanoyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxylate?
methyl 8-[3-(2-fluorophenyl)butanoyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxylate has a molecular weight of 362.40 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[3-(2-fluorophenyl)butanoyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxylate is sourced from PubChem (CID 75455479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).