(8S)-7-[2-[[4-(2-chloro-4-fluorophenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid

C22H20ClFN2O6 — CID 170296331

IUPAC(8S)-7-[2-[[4-(2-chloro-4-fluorophenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
SMILESO=C(NCC(=O)N1CC2(C[C@H]1C(=O)O)OCCO2)c1ccc(-c2ccc(F)cc2Cl)cc1
InChIInChI=1S/C22H20ClFN2O6/c23-17-9-15(24)5-6-16(17)13-1-3-14(4-2-13)20(28)25-11-19(27)26-12-22(31-7-8-32-22)10-18(26)21(29)30/h1-6,9,18H,7-8,10-12H2,(H,25,28)(H,29,30)/t18-/m0/s1
InChIKeyCACIGCYLYHSHJU-SFHVURJKSA-N
MW462.86 g/mol
LogP2.30
Rot. Bonds5

About (8S)-7-[2-[[4-(2-chloro-4-fluorophenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid

(8S)-7-[2-[[4-(2-chloro-4-fluorophenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid (PubChem CID 170296331) has the molecular formula C22H20ClFN2O6 and a molecular weight of 462.86 g/mol. Its IUPAC name is (8S)-7-[2-[[4-(2-chloro-4-fluorophenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid.

Molecular Properties

Compound Name(8S)-7-[2-[[4-(2-chloro-4-fluorophenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
PubChem CID170296331
Molecular FormulaC22H20ClFN2O6
Molecular Weight462.86 g/mol
Exact Mass462.10
IUPAC Name(8S)-7-[2-[[4-(2-chloro-4-fluorophenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
SMILESO=C(NCC(=O)N1CC2(C[C@H]1C(=O)O)OCCO2)c1ccc(-c2ccc(F)cc2Cl)cc1
InChIInChI=1S/C22H20ClFN2O6/c23-17-9-15(24)5-6-16(17)13-1-3-14(4-2-13)20(28)25-11-19(27)26-12-22(31-7-8-32-22)10-18(26)21(29)30/h1-6,9,18H,7-8,10-12H2,(H,25,28)(H,29,30)/t18-/m0/s1
InChIKeyCACIGCYLYHSHJU-SFHVURJKSA-N
XLogP2.30
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.86
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (8S)-7-[2-[[4-(4-chloro-2-fluorophenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate
CID 169199394
(8S)-7-[2-(anthracene-2-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 169198633
(8S)-7-[2-[(9,9-dimethylfluorene-3-carbonyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 169197807
N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[[4-(2,4-difluorophenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
CID 170164308
(8S)-7-[2-[4-(4-fluorophenoxy)butanoylamino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 163225779
(8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[[4-(4-fluorophenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
CID 169198102
7-[2-[(4-phenoxybenzoyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
CID 175689140
(8S)-7-[2-(methoxycarbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 59610759
7-[2-(methylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 169199152
N-[2-(8-methyl-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-2-oxoethyl]-4-(5-methylthiophen-2-yl)benzamide
CID 170962707
7-[2-(4-phenylphenyl)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 169198771
4-[4-[[2-[(8S)-8-[(4-carbamimidoylthiophen-2-yl)methylcarbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-2-oxoethyl]carbamoyl]phenyl]-2-fluorobenzoic acid
CID 169197685

Frequently Asked Questions

What is the IUPAC name of (8S)-7-[2-[[4-(2-chloro-4-fluorophenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid?
The IUPAC name of (8S)-7-[2-[[4-(2-chloro-4-fluorophenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid (CID 170296331) is (8S)-7-[2-[[4-(2-chloro-4-fluorophenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid.
What is the SMILES notation for (8S)-7-[2-[[4-(2-chloro-4-fluorophenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid?
The canonical SMILES for (8S)-7-[2-[[4-(2-chloro-4-fluorophenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid is O=C(NCC(=O)N1CC2(C[C@H]1C(=O)O)OCCO2)c1ccc(-c2ccc(F)cc2Cl)cc1.
What is the InChIKey of (8S)-7-[2-[[4-(2-chloro-4-fluorophenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid?
The InChIKey is CACIGCYLYHSHJU-SFHVURJKSA-N. The full InChI is InChI=1S/C22H20ClFN2O6/c23-17-9-15(24)5-6-16(17)13-1-3-14(4-2-13)20(28)25-11-19(27)26-12-22(31-7-8-32-22)10-18(26)21(29)30/h1-6,9,18H,7-8,10-12H2,(H,25,28)(H,29,30)/t18-/m0/s1.
What are the key properties of (8S)-7-[2-[[4-(2-chloro-4-fluorophenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid?
(8S)-7-[2-[[4-(2-chloro-4-fluorophenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid has a molecular weight of 462.86 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-7-[2-[[4-(2-chloro-4-fluorophenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid is sourced from PubChem (CID 170296331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).