ethyl 3-[[8-(3,5-difluorobenzoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]amino]propanoate

C20H23F2N3O5 — CID 90907882

IUPACethyl 3-[[8-(3,5-difluorobenzoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)C1=CC2(CCN(C(=O)c3cc(F)cc(F)c3)CC2)ON1
InChIInChI=1S/C20H23F2N3O5/c1-2-29-17(26)3-6-23-18(27)16-12-20(30-24-16)4-7-25(8-5-20)19(28)13-9-14(21)11-15(22)10-13/h9-12,24H,2-8H2,1H3,(H,23,27)
InChIKeyBZKJDRCKSWGTRU-UHFFFAOYSA-N
MW423.42 g/mol
LogP1.43
Rot. Bonds6

About ethyl 3-[[8-(3,5-difluorobenzoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]amino]propanoate

ethyl 3-[[8-(3,5-difluorobenzoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]amino]propanoate (PubChem CID 90907882) has the molecular formula C20H23F2N3O5 and a molecular weight of 423.42 g/mol. Its IUPAC name is ethyl 3-[[8-(3,5-difluorobenzoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[8-(3,5-difluorobenzoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]amino]propanoate
PubChem CID90907882
Molecular FormulaC20H23F2N3O5
Molecular Weight423.42 g/mol
Exact Mass423.16
IUPAC Nameethyl 3-[[8-(3,5-difluorobenzoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)C1=CC2(CCN(C(=O)c3cc(F)cc(F)c3)CC2)ON1
InChIInChI=1S/C20H23F2N3O5/c1-2-29-17(26)3-6-23-18(27)16-12-20(30-24-16)4-7-25(8-5-20)19(28)13-9-14(21)11-15(22)10-13/h9-12,24H,2-8H2,1H3,(H,23,27)
InChIKeyBZKJDRCKSWGTRU-UHFFFAOYSA-N
XLogP1.43
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 2-[1-(2,4-difluorobenzoyl)-3-oxo-2-piperazinyl]acetate
CID 3841622
(2R)-1-benzoyl-N-(3-methoxypropyl)piperazine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44535840
2-cyclopentyl-2-[4-(3,5-difluorobenzoyl)piperazin-1-yl]-N-(3-methoxypropyl)acetamide
CID 42842571
4-fluoro-N-(2-oxo-2-piperazin-1-ylethyl)-N-(3-propan-2-yloxypropyl)benzamide;2,2,2-trifluoroacetic acid
CID 118742186
Ethyl 3-[[8-(3,5-difluorobenzoyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carbonyl]amino]propanoate
CID 10180629
N-[1-[2-[ethoxy-(5-oxooxolan-3-yl)amino]-2-oxoethyl]-7-oxo-5,6-dihydro-2H-azepin-6-yl]-3-fluorobenzamide
CID 22243138
tert-butyl 4-[[(E)-4-amino-2-methylidene-3-[(2,4,6-trifluorobenzoyl)amino]but-3-enoyl]amino]piperidine-1-carboxylate
CID 88266781
8-(4-fluorobenzoyl)-N-(2-methylpropyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 90884971
Ethyl 3-[[8-(6-chloro-2-fluoro-3-methylbenzoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]amino]propanoate
CID 90953095
N-(cyclopropylmethyl)-8-(2,3-difluoro-4-methylbenzoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 91132326
8-(2,4-difluorobenzoyl)-N-(oxolan-2-ylmethyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 91154806
Tert-butyl 3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxylate
CID 91189665

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[8-(3,5-difluorobenzoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]amino]propanoate?
The IUPAC name of ethyl 3-[[8-(3,5-difluorobenzoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]amino]propanoate (CID 90907882) is ethyl 3-[[8-(3,5-difluorobenzoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[8-(3,5-difluorobenzoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[8-(3,5-difluorobenzoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]amino]propanoate is CCOC(=O)CCNC(=O)C1=CC2(CCN(C(=O)c3cc(F)cc(F)c3)CC2)ON1.
What is the InChIKey of ethyl 3-[[8-(3,5-difluorobenzoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]amino]propanoate?
The InChIKey is BZKJDRCKSWGTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N3O5/c1-2-29-17(26)3-6-23-18(27)16-12-20(30-24-16)4-7-25(8-5-20)19(28)13-9-14(21)11-15(22)10-13/h9-12,24H,2-8H2,1H3,(H,23,27).
What are the key properties of ethyl 3-[[8-(3,5-difluorobenzoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]amino]propanoate?
ethyl 3-[[8-(3,5-difluorobenzoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]amino]propanoate has a molecular weight of 423.42 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[8-(3,5-difluorobenzoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]amino]propanoate is sourced from PubChem (CID 90907882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).