2,5-dichloro-N-[2-[(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethyl]benzamide;formic acid

C19H24Cl2N2O7 — CID 166599833

IUPAC2,5-dichloro-N-[2-[(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethyl]benzamide;formic acid
SMILESO=C(NCC(=O)N1CCC2(CC1)OCC[C@H](O)[C@@H]2O)c1cc(Cl)ccc1Cl.O=CO
InChIInChI=1S/C18H22Cl2N2O5.CH2O2/c19-11-1-2-13(20)12(9-11)17(26)21-10-15(24)22-6-4-18(5-7-22)16(25)14(23)3-8-27-18;2-1-3/h1-2,9,14,16,23,25H,3-8,10H2,(H,21,26);1H,(H,2,3)/t14-,16-;/m0./s1
InChIKeyNFMDSRDGQOXTHF-DMLYUBSXSA-N
MW463.31 g/mol
LogP0.93
Rot. Bonds3

About 2,5-dichloro-N-[2-[(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethyl]benzamide;formic acid

2,5-dichloro-N-[2-[(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethyl]benzamide;formic acid (PubChem CID 166599833) has the molecular formula C19H24Cl2N2O7 and a molecular weight of 463.31 g/mol. Its IUPAC name is 2,5-dichloro-N-[2-[(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethyl]benzamide;formic acid.

Molecular Properties

Compound Name2,5-dichloro-N-[2-[(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethyl]benzamide;formic acid
PubChem CID166599833
Molecular FormulaC19H24Cl2N2O7
Molecular Weight463.31 g/mol
Exact Mass462.10
IUPAC Name2,5-dichloro-N-[2-[(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethyl]benzamide;formic acid
SMILESO=C(NCC(=O)N1CCC2(CC1)OCC[C@H](O)[C@@H]2O)c1cc(Cl)ccc1Cl.O=CO
InChIInChI=1S/C18H22Cl2N2O5.CH2O2/c19-11-1-2-13(20)12(9-11)17(26)21-10-15(24)22-6-4-18(5-7-22)16(25)14(23)3-8-27-18;2-1-3/h1-2,9,14,16,23,25H,3-8,10H2,(H,21,26);1H,(H,2,3)/t14-,16-;/m0./s1
InChIKeyNFMDSRDGQOXTHF-DMLYUBSXSA-N
XLogP0.93
TPSA136.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.31
LogP ≤ 50.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

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CID 70640697
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CID 30851129
5-bromo-2-chloro-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzamide
CID 112683751
4-chloro-2-fluoro-N-(2-oxo-2-piperazin-1-ylethyl)benzamide
CID 61177799
2,5-dichloro-N-[(1-morpholin-4-ylcyclobutyl)methyl]benzamide
CID 139027826
2,5-dichloro-N-[1-(2-chloroacetyl)piperidin-4-yl]benzamide
CID 108561589
4-chloro-N-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]benzamide
CID 43391762
2,4-dichloro-N-[2-[4-[methyl(pyridazin-3-yl)amino]piperidin-1-yl]-2-oxoethyl]benzamide
CID 86905185
1-[(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone
CID 165417299
N-[2-[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
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2,5-dichloro-N-[(4-hydroxyoxan-4-yl)methyl]benzamide
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2,5-dichloro-N-[1-(3-chloropropanoyl)piperidin-4-yl]benzamide
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Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[2-[(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethyl]benzamide;formic acid?
The IUPAC name of 2,5-dichloro-N-[2-[(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethyl]benzamide;formic acid (CID 166599833) is 2,5-dichloro-N-[2-[(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethyl]benzamide;formic acid.
What is the SMILES notation for 2,5-dichloro-N-[2-[(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethyl]benzamide;formic acid?
The canonical SMILES for 2,5-dichloro-N-[2-[(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethyl]benzamide;formic acid is O=C(NCC(=O)N1CCC2(CC1)OCC[C@H](O)[C@@H]2O)c1cc(Cl)ccc1Cl.O=CO.
What is the InChIKey of 2,5-dichloro-N-[2-[(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethyl]benzamide;formic acid?
The InChIKey is NFMDSRDGQOXTHF-DMLYUBSXSA-N. The full InChI is InChI=1S/C18H22Cl2N2O5.CH2O2/c19-11-1-2-13(20)12(9-11)17(26)21-10-15(24)22-6-4-18(5-7-22)16(25)14(23)3-8-27-18;2-1-3/h1-2,9,14,16,23,25H,3-8,10H2,(H,21,26);1H,(H,2,3)/t14-,16-;/m0./s1.
What are the key properties of 2,5-dichloro-N-[2-[(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethyl]benzamide;formic acid?
2,5-dichloro-N-[2-[(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethyl]benzamide;formic acid has a molecular weight of 463.31 g/mol, XLogP of 0.93, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[2-[(4S,5S)-4,5-dihydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-oxoethyl]benzamide;formic acid is sourced from PubChem (CID 166599833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).