ethyl (E)-3-amino-2-chloro-5-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-4-oxopent-2-enimidate

C18H22ClN3O3 — CID 158108821

IUPACethyl (E)-3-amino-2-chloro-5-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-4-oxopent-2-enimidate
SMILES[H]/N=C(OCC)/C(Cl)=C(\N)C(=O)Cc1ccc([C@H]2O[C@@H]3CN[C@H]2C3)cc1
InChIInChI=1S/C18H22ClN3O3/c1-2-24-18(21)15(19)16(20)14(23)7-10-3-5-11(6-4-10)17-13-8-12(25-17)9-22-13/h3-6,12-13,17,21-22H,2,7-9,20H2,1H3/b16-15+,21-18-/t12-,13-,17+/m0/s1
InChIKeyFQEANEVQGLBMDG-SDXVRCKXSA-N
MW363.85 g/mol
LogP2.02
Rot. Bonds6

About ethyl (E)-3-amino-2-chloro-5-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-4-oxopent-2-enimidate

ethyl (E)-3-amino-2-chloro-5-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-4-oxopent-2-enimidate (PubChem CID 158108821) has the molecular formula C18H22ClN3O3 and a molecular weight of 363.85 g/mol. Its IUPAC name is ethyl (E)-3-amino-2-chloro-5-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-4-oxopent-2-enimidate.

Molecular Properties

Compound Nameethyl (E)-3-amino-2-chloro-5-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-4-oxopent-2-enimidate
PubChem CID158108821
Molecular FormulaC18H22ClN3O3
Molecular Weight363.85 g/mol
Exact Mass363.13
IUPAC Nameethyl (E)-3-amino-2-chloro-5-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-4-oxopent-2-enimidate
SMILES[H]/N=C(OCC)/C(Cl)=C(\N)C(=O)Cc1ccc([C@H]2O[C@@H]3CN[C@H]2C3)cc1
InChIInChI=1S/C18H22ClN3O3/c1-2-24-18(21)15(19)16(20)14(23)7-10-3-5-11(6-4-10)17-13-8-12(25-17)9-22-13/h3-6,12-13,17,21-22H,2,7-9,20H2,1H3/b16-15+,21-18-/t12-,13-,17+/m0/s1
InChIKeyFQEANEVQGLBMDG-SDXVRCKXSA-N
XLogP2.02
TPSA97.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.85
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E)-3-amino-2-chloro-5-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-4-oxopent-2-enimidate with MolForge

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Related Compounds

2-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-1-[6-(trifluoromethyl)-3-pyridinyl]ethanone
CID 158279010
6-methyl-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]pyridine-3-carboxamide
CID 145006148
ethyl 2-imino-4-(4-methylphenyl)-3-oxobutanoate
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2-[4-(C-ethoxycarbonimidoyl)phenyl]acetic acid
CID 165357218
ethyl 2-(4-methanimidoylphenyl)acetate
CID 86679361
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CID 153349946
ethyl (2S)-5-(benzylamino)piperidine-2-carboxylate
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ethyl (1R,4S,5S)-2-azabicyclo[2.1.1]hexane-5-carboxylate
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CID 102056771
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CID 23239564

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-amino-2-chloro-5-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-4-oxopent-2-enimidate?
The IUPAC name of ethyl (E)-3-amino-2-chloro-5-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-4-oxopent-2-enimidate (CID 158108821) is ethyl (E)-3-amino-2-chloro-5-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-4-oxopent-2-enimidate.
What is the SMILES notation for ethyl (E)-3-amino-2-chloro-5-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-4-oxopent-2-enimidate?
The canonical SMILES for ethyl (E)-3-amino-2-chloro-5-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-4-oxopent-2-enimidate is [H]/N=C(OCC)/C(Cl)=C(\N)C(=O)Cc1ccc([C@H]2O[C@@H]3CN[C@H]2C3)cc1.
What is the InChIKey of ethyl (E)-3-amino-2-chloro-5-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-4-oxopent-2-enimidate?
The InChIKey is FQEANEVQGLBMDG-SDXVRCKXSA-N. The full InChI is InChI=1S/C18H22ClN3O3/c1-2-24-18(21)15(19)16(20)14(23)7-10-3-5-11(6-4-10)17-13-8-12(25-17)9-22-13/h3-6,12-13,17,21-22H,2,7-9,20H2,1H3/b16-15+,21-18-/t12-,13-,17+/m0/s1.
What are the key properties of ethyl (E)-3-amino-2-chloro-5-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-4-oxopent-2-enimidate?
ethyl (E)-3-amino-2-chloro-5-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-4-oxopent-2-enimidate has a molecular weight of 363.85 g/mol, XLogP of 2.02, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-amino-2-chloro-5-[4-[(1S,3R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]-4-oxopent-2-enimidate is sourced from PubChem (CID 158108821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).