ethyl 3-[[8-(6-chloro-2-fluoro-3-methylbenzoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]amino]propanoate

C21H25ClFN3O5 — CID 90953095

IUPACethyl 3-[[8-(6-chloro-2-fluoro-3-methylbenzoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)C1=CC2(CCN(C(=O)c3c(Cl)ccc(C)c3F)CC2)ON1
InChIInChI=1S/C21H25ClFN3O5/c1-3-30-16(27)6-9-24-19(28)15-12-21(31-25-15)7-10-26(11-8-21)20(29)17-14(22)5-4-13(2)18(17)23/h4-5,12,25H,3,6-11H2,1-2H3,(H,24,28)
InChIKeyJLGZGTMRLAUFBJ-UHFFFAOYSA-N
MW453.90 g/mol
LogP2.25
Rot. Bonds6

About ethyl 3-[[8-(6-chloro-2-fluoro-3-methylbenzoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]amino]propanoate

ethyl 3-[[8-(6-chloro-2-fluoro-3-methylbenzoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]amino]propanoate (PubChem CID 90953095) has the molecular formula C21H25ClFN3O5 and a molecular weight of 453.90 g/mol. Its IUPAC name is ethyl 3-[[8-(6-chloro-2-fluoro-3-methylbenzoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[8-(6-chloro-2-fluoro-3-methylbenzoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]amino]propanoate
PubChem CID90953095
Molecular FormulaC21H25ClFN3O5
Molecular Weight453.90 g/mol
Exact Mass453.15
IUPAC Nameethyl 3-[[8-(6-chloro-2-fluoro-3-methylbenzoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)C1=CC2(CCN(C(=O)c3c(Cl)ccc(C)c3F)CC2)ON1
InChIInChI=1S/C21H25ClFN3O5/c1-3-30-16(27)6-9-24-19(28)15-12-21(31-25-15)7-10-26(11-8-21)20(29)17-14(22)5-4-13(2)18(17)23/h4-5,12,25H,3,6-11H2,1-2H3,(H,24,28)
InChIKeyJLGZGTMRLAUFBJ-UHFFFAOYSA-N
XLogP2.25
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.90
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 3-[[8-(6-chloro-2-fluoro-3-methylbenzoyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carbonyl]amino]propanoate
CID 67393256
8-[2-chloro-5-(trifluoromethyl)benzoyl]-N-(cyclopropylmethyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 90862289
Ethyl 3-[[8-(3,5-difluorobenzoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]amino]propanoate
CID 90907882
Ethyl 3-[2-acetamidoethyl-(2-chloro-6-fluorobenzoyl)amino]propanoate
CID 84346743
Ethyl 1-(4-chloro-3-methylbenzoyl)piperazine-2-carboxylate
CID 115737541

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[8-(6-chloro-2-fluoro-3-methylbenzoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]amino]propanoate?
The IUPAC name of 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) is ethyl 3-[[8-(6-chloro-2-fluoro-3-methylbenzoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[8-(6-chloro-2-fluoro-3-methylbenzoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[8-(6-chloro-2-fluoro-3-methylbenzoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]amino]propanoate is CCOC(=O)CCNC(=O)C1=CC2(CCN(C(=O)c3c(Cl)ccc(C)c3F)CC2)ON1.
What is the InChIKey of ethyl 3-[[8-(6-chloro-2-fluoro-3-methylbenzoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]amino]propanoate?
The InChIKey is JLGZGTMRLAUFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClFN3O5/c1-3-30-16(27)6-9-24-19(28)15-12-21(31-25-15)7-10-26(11-8-21)20(29)17-14(22)5-4-13(2)18(17)23/h4-5,12,25H,3,6-11H2,1-2H3,(H,24,28).
What are the key properties of ethyl 3-[[8-(6-chloro-2-fluoro-3-methylbenzoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]amino]propanoate?
ethyl 3-[[8-(6-chloro-2-fluoro-3-methylbenzoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]amino]propanoate has a molecular weight of 453.90 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[8-(6-chloro-2-fluoro-3-methylbenzoyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]amino]propanoate is sourced from PubChem (CID 90953095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).