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

C23H22ClFN2O6 — CID 169199394

IUPACmethyl (8S)-7-[2-[[4-(4-chloro-2-fluorophenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate
SMILESCOC(=O)[C@@H]1CC2(CN1C(=O)CNC(=O)c1ccc(-c3ccc(Cl)cc3F)cc1)OCCO2
InChIInChI=1S/C23H22ClFN2O6/c1-31-22(30)19-11-23(32-8-9-33-23)13-27(19)20(28)12-26-21(29)15-4-2-14(3-5-15)17-7-6-16(24)10-18(17)25/h2-7,10,19H,8-9,11-13H2,1H3,(H,26,29)/t19-/m0/s1
InChIKeyLHDRHAABGAPYHB-IBGZPJMESA-N
MW476.89 g/mol
LogP2.39
Rot. Bonds5

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

methyl (8S)-7-[2-[[4-(4-chloro-2-fluorophenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate (PubChem CID 169199394) has the molecular formula C23H22ClFN2O6 and a molecular weight of 476.89 g/mol. Its IUPAC name is methyl (8S)-7-[2-[[4-(4-chloro-2-fluorophenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate.

Molecular Properties

Compound Namemethyl (8S)-7-[2-[[4-(4-chloro-2-fluorophenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate
PubChem CID169199394
Molecular FormulaC23H22ClFN2O6
Molecular Weight476.89 g/mol
Exact Mass476.12
IUPAC Namemethyl (8S)-7-[2-[[4-(4-chloro-2-fluorophenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate
SMILESCOC(=O)[C@@H]1CC2(CN1C(=O)CNC(=O)c1ccc(-c3ccc(Cl)cc3F)cc1)OCCO2
InChIInChI=1S/C23H22ClFN2O6/c1-31-22(30)19-11-23(32-8-9-33-23)13-27(19)20(28)12-26-21(29)15-4-2-14(3-5-15)17-7-6-16(24)10-18(17)25/h2-7,10,19H,8-9,11-13H2,1H3,(H,26,29)/t19-/m0/s1
InChIKeyLHDRHAABGAPYHB-IBGZPJMESA-N
XLogP2.39
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.89
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(8S)-7-[2-[[4-(2-chloro-4-fluorophenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 170296331
methyl (8S)-7-[2-(acridine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate
CID 169198527
methyl (8S)-7-[2-[5-(2,4-difluorophenyl)-1,3-dihydroisoindol-2-yl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate
CID 169198150
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
7-[2-[(4-phenoxybenzoyl)amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
CID 175689140
(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
(8S)-N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-[[4-(2-fluoro-6-methoxyphenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
CID 169197955
N-[2-(8-methyl-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl)-2-oxoethyl]-4-(5-methylthiophen-2-yl)benzamide
CID 170962707
methyl (8S)-7-[2-(5-bromo-3-oxo-1H-isoindol-2-yl)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate
CID 169198981
methyl (2S,4S)-1-[2-[(9,9-difluorofluorene-3-carbonyl)amino]acetyl]-4-(hydroxymethyl)-4-methylpyrrolidine-2-carboxylate
CID 170293366
(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

Frequently Asked Questions

What is the IUPAC name of methyl (8S)-7-[2-[[4-(4-chloro-2-fluorophenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate?
The IUPAC name of methyl (8S)-7-[2-[[4-(4-chloro-2-fluorophenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate (CID 169199394) is methyl (8S)-7-[2-[[4-(4-chloro-2-fluorophenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate.
What is the SMILES notation for methyl (8S)-7-[2-[[4-(4-chloro-2-fluorophenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate?
The canonical SMILES for methyl (8S)-7-[2-[[4-(4-chloro-2-fluorophenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate is COC(=O)[C@@H]1CC2(CN1C(=O)CNC(=O)c1ccc(-c3ccc(Cl)cc3F)cc1)OCCO2.
What is the InChIKey of methyl (8S)-7-[2-[[4-(4-chloro-2-fluorophenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate?
The InChIKey is LHDRHAABGAPYHB-IBGZPJMESA-N. The full InChI is InChI=1S/C23H22ClFN2O6/c1-31-22(30)19-11-23(32-8-9-33-23)13-27(19)20(28)12-26-21(29)15-4-2-14(3-5-15)17-7-6-16(24)10-18(17)25/h2-7,10,19H,8-9,11-13H2,1H3,(H,26,29)/t19-/m0/s1.
What are the key properties of methyl (8S)-7-[2-[[4-(4-chloro-2-fluorophenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate?
methyl (8S)-7-[2-[[4-(4-chloro-2-fluorophenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate has a molecular weight of 476.89 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8S)-7-[2-[[4-(4-chloro-2-fluorophenyl)benzoyl]amino]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxylate is sourced from PubChem (CID 169199394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).