ethyl (3R,5E,7R,8R)-1-benzyl-8-chloro-3-(methoxymethoxy)-9-oxo-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate

C20H26ClNO5 — CID 122227071

IUPACethyl (3R,5E,7R,8R)-1-benzyl-8-chloro-3-(methoxymethoxy)-9-oxo-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate
SMILESCCOC(=O)[C@H]1/C=C/C[C@@H](OCOC)CN(Cc2ccccc2)C(=O)[C@@H]1Cl
InChIInChI=1S/C20H26ClNO5/c1-3-26-20(24)17-11-7-10-16(27-14-25-2)13-22(19(23)18(17)21)12-15-8-5-4-6-9-15/h4-9,11,16-18H,3,10,12-14H2,1-2H3/b11-7+/t16-,17+,18-/m1/s1
InChIKeySWFIYRLFPLXOEA-DRBQWCDHSA-N
MW395.88 g/mol
LogP2.75
Rot. Bonds7

About ethyl (3R,5E,7R,8R)-1-benzyl-8-chloro-3-(methoxymethoxy)-9-oxo-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate

ethyl (3R,5E,7R,8R)-1-benzyl-8-chloro-3-(methoxymethoxy)-9-oxo-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate (PubChem CID 122227071) has the molecular formula C20H26ClNO5 and a molecular weight of 395.88 g/mol. Its IUPAC name is ethyl (3R,5E,7R,8R)-1-benzyl-8-chloro-3-(methoxymethoxy)-9-oxo-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate.

Molecular Properties

Compound Nameethyl (3R,5E,7R,8R)-1-benzyl-8-chloro-3-(methoxymethoxy)-9-oxo-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate
PubChem CID122227071
Molecular FormulaC20H26ClNO5
Molecular Weight395.88 g/mol
Exact Mass395.15
IUPAC Nameethyl (3R,5E,7R,8R)-1-benzyl-8-chloro-3-(methoxymethoxy)-9-oxo-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate
SMILESCCOC(=O)[C@H]1/C=C/C[C@@H](OCOC)CN(Cc2ccccc2)C(=O)[C@@H]1Cl
InChIInChI=1S/C20H26ClNO5/c1-3-26-20(24)17-11-7-10-16(27-14-25-2)13-22(19(23)18(17)21)12-15-8-5-4-6-9-15/h4-9,11,16-18H,3,10,12-14H2,1-2H3/b11-7+/t16-,17+,18-/m1/s1
InChIKeySWFIYRLFPLXOEA-DRBQWCDHSA-N
XLogP2.75
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.88
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

ethyl (5E,7S,8S)-1-benzyl-8-chloro-9-oxo-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate
CID 11013100
methyl (5E,7S,8S)-1-benzyl-8-chloro-9-oxo-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate
CID 122227059
methyl (5E,7S,8R)-1-benzyl-8-chloro-9-oxo-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate
CID 122227063
methyl (3R,5E,7S,8R)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-8-chloro-9-oxo-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate
CID 122227066
methyl (3R,5E,7R,8R)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-8-chloro-9-oxo-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate
CID 122227069
4-[Benzyl(2,2-diethoxyethyl)amino]-4-oxobutanoic acid
CID 67447375
Ethyl 4-[benzyl(2-ethoxyprop-2-enyl)amino]-4-oxobutanoate
CID 89017134
tert-butyl (2R)-4-[benzyl-(2-chloroacetyl)amino]-2-methylbutanoate
CID 158121631
Tert-butyl 4-[benzyl-(2-chloroacetyl)amino]-2-methylbutanoate
CID 175352219
Ethyl 4-[benzyl(2-methoxyethyl)amino]-4-oxobutanoate
CID 60661013
ethyl (5E,7R,8R)-1-benzyl-8-chloro-9-oxo-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate
CID 122227060
ethyl (5E,7R,8S)-1-benzyl-8-chloro-9-oxo-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate
CID 122227061

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,5E,7R,8R)-1-benzyl-8-chloro-3-(methoxymethoxy)-9-oxo-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate?
The IUPAC name of ethyl (3R,5E,7R,8R)-1-benzyl-8-chloro-3-(methoxymethoxy)-9-oxo-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate (CID 122227071) is ethyl (3R,5E,7R,8R)-1-benzyl-8-chloro-3-(methoxymethoxy)-9-oxo-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate.
What is the SMILES notation for ethyl (3R,5E,7R,8R)-1-benzyl-8-chloro-3-(methoxymethoxy)-9-oxo-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate?
The canonical SMILES for ethyl (3R,5E,7R,8R)-1-benzyl-8-chloro-3-(methoxymethoxy)-9-oxo-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate is CCOC(=O)[C@H]1/C=C/C[C@@H](OCOC)CN(Cc2ccccc2)C(=O)[C@@H]1Cl.
What is the InChIKey of ethyl (3R,5E,7R,8R)-1-benzyl-8-chloro-3-(methoxymethoxy)-9-oxo-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate?
The InChIKey is SWFIYRLFPLXOEA-DRBQWCDHSA-N. The full InChI is InChI=1S/C20H26ClNO5/c1-3-26-20(24)17-11-7-10-16(27-14-25-2)13-22(19(23)18(17)21)12-15-8-5-4-6-9-15/h4-9,11,16-18H,3,10,12-14H2,1-2H3/b11-7+/t16-,17+,18-/m1/s1.
What are the key properties of ethyl (3R,5E,7R,8R)-1-benzyl-8-chloro-3-(methoxymethoxy)-9-oxo-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate?
ethyl (3R,5E,7R,8R)-1-benzyl-8-chloro-3-(methoxymethoxy)-9-oxo-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate has a molecular weight of 395.88 g/mol, XLogP of 2.75, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,5E,7R,8R)-1-benzyl-8-chloro-3-(methoxymethoxy)-9-oxo-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate is sourced from PubChem (CID 122227071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).