ethyl (2Z)-2-[(4aR,10bR)-4a-methyl-2,3,4,10b-tetrahydro-1H-phenanthridin-6-yl]-2-hydroxyiminoacetate

C18H22N2O3 — CID 135822773

IUPACethyl (2Z)-2-[(4aR,10bR)-4a-methyl-2,3,4,10b-tetrahydro-1H-phenanthridin-6-yl]-2-hydroxyiminoacetate
SMILESCCOC(=O)/C(=N\O)C1=N[C@]2(C)CCCC[C@@H]2c2ccccc21
InChIInChI=1S/C18H22N2O3/c1-3-23-17(21)16(20-22)15-13-9-5-4-8-12(13)14-10-6-7-11-18(14,2)19-15/h4-5,8-9,14,22H,3,6-7,10-11H2,1-2H3/b20-16-/t14-,18-/m1/s1
InChIKeyBFADVJOJDVBMSX-CMQPTGAZSA-N
MW314.39 g/mol
LogP3.30
Rot. Bonds3

About ethyl (2Z)-2-[(4aR,10bR)-4a-methyl-2,3,4,10b-tetrahydro-1H-phenanthridin-6-yl]-2-hydroxyiminoacetate

ethyl (2Z)-2-[(4aR,10bR)-4a-methyl-2,3,4,10b-tetrahydro-1H-phenanthridin-6-yl]-2-hydroxyiminoacetate (PubChem CID 135822773) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is ethyl (2Z)-2-[(4aR,10bR)-4a-methyl-2,3,4,10b-tetrahydro-1H-phenanthridin-6-yl]-2-hydroxyiminoacetate.

Molecular Properties

Compound Nameethyl (2Z)-2-[(4aR,10bR)-4a-methyl-2,3,4,10b-tetrahydro-1H-phenanthridin-6-yl]-2-hydroxyiminoacetate
PubChem CID135822773
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC Nameethyl (2Z)-2-[(4aR,10bR)-4a-methyl-2,3,4,10b-tetrahydro-1H-phenanthridin-6-yl]-2-hydroxyiminoacetate
SMILESCCOC(=O)/C(=N\O)C1=N[C@]2(C)CCCC[C@@H]2c2ccccc21
InChIInChI=1S/C18H22N2O3/c1-3-23-17(21)16(20-22)15-13-9-5-4-8-12(13)14-10-6-7-11-18(14,2)19-15/h4-5,8-9,14,22H,3,6-7,10-11H2,1-2H3/b20-16-/t14-,18-/m1/s1
InChIKeyBFADVJOJDVBMSX-CMQPTGAZSA-N
XLogP3.30
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-hydroxyimino-2-spiro[4H-isoquinoline-3,1'-cyclohexane]-1-ylacetate
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ethyl (2E)-2-hydroxyimino-2-(2-methoxyphenyl)acetate
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ethyl (2Z)-2-hydroxyimino-2-[2-[2-(methylamino)ethyl]phenyl]acetate
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ethyl (2E)-2-hydroxyimino-2-pyridazin-3-ylacetate
CID 140668616
ethyl 2-phenyl-1-propylcyclohexane-1-carboxylate
CID 70449516
ethyl 2-oxo-2-[(1-phenylcyclohexyl)amino]acetate
CID 110481846
ethyl (2E)-2-[2-(1,3-dioxolan-2-yl)phenyl]-2-methoxyiminoacetate
CID 10779037
diethyl 1,3-dimethyl-2-(2-phenylphenyl)cyclopentane-1,3-dicarboxylate
CID 58112707
ethyl 2-cyclobutylbenzoate
CID 106942755

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[(4aR,10bR)-4a-methyl-2,3,4,10b-tetrahydro-1H-phenanthridin-6-yl]-2-hydroxyiminoacetate?
The IUPAC name of ethyl (2Z)-2-[(4aR,10bR)-4a-methyl-2,3,4,10b-tetrahydro-1H-phenanthridin-6-yl]-2-hydroxyiminoacetate (CID 135822773) is ethyl (2Z)-2-[(4aR,10bR)-4a-methyl-2,3,4,10b-tetrahydro-1H-phenanthridin-6-yl]-2-hydroxyiminoacetate.
What is the SMILES notation for ethyl (2Z)-2-[(4aR,10bR)-4a-methyl-2,3,4,10b-tetrahydro-1H-phenanthridin-6-yl]-2-hydroxyiminoacetate?
The canonical SMILES for ethyl (2Z)-2-[(4aR,10bR)-4a-methyl-2,3,4,10b-tetrahydro-1H-phenanthridin-6-yl]-2-hydroxyiminoacetate is CCOC(=O)/C(=N\O)C1=N[C@]2(C)CCCC[C@@H]2c2ccccc21.
What is the InChIKey of ethyl (2Z)-2-[(4aR,10bR)-4a-methyl-2,3,4,10b-tetrahydro-1H-phenanthridin-6-yl]-2-hydroxyiminoacetate?
The InChIKey is BFADVJOJDVBMSX-CMQPTGAZSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-3-23-17(21)16(20-22)15-13-9-5-4-8-12(13)14-10-6-7-11-18(14,2)19-15/h4-5,8-9,14,22H,3,6-7,10-11H2,1-2H3/b20-16-/t14-,18-/m1/s1.
What are the key properties of ethyl (2Z)-2-[(4aR,10bR)-4a-methyl-2,3,4,10b-tetrahydro-1H-phenanthridin-6-yl]-2-hydroxyiminoacetate?
ethyl (2Z)-2-[(4aR,10bR)-4a-methyl-2,3,4,10b-tetrahydro-1H-phenanthridin-6-yl]-2-hydroxyiminoacetate has a molecular weight of 314.39 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[(4aR,10bR)-4a-methyl-2,3,4,10b-tetrahydro-1H-phenanthridin-6-yl]-2-hydroxyiminoacetate is sourced from PubChem (CID 135822773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).