ethyl (2S,3S)-3-[[[[amino(chloro)methylidene]amino]-(3-fluoro-1H-pyrrol-2-yl)methylidene]amino]bicyclo[2.2.2]octane-2-carboxylate

C17H22ClFN4O2 — CID 154956265

IUPACethyl (2S,3S)-3-[[[[amino(chloro)methylidene]amino]-(3-fluoro-1H-pyrrol-2-yl)methylidene]amino]bicyclo[2.2.2]octane-2-carboxylate
SMILESCCOC(=O)[C@H]1C2CCC(CC2)[C@@H]1/N=C(\N=C(\N)Cl)c1[nH]ccc1F
InChIInChI=1S/C17H22ClFN4O2/c1-2-25-16(24)12-9-3-5-10(6-4-9)13(12)22-15(23-17(18)20)14-11(19)7-8-21-14/h7-10,12-13,21H,2-6H2,1H3,(H2,20,22,23)/t9?,10?,12-,13-/m0/s1
InChIKeyYVAMVEGZNKBMMP-HFCHRNICSA-N
MW368.84 g/mol
LogP2.82
Rot. Bonds4

About ethyl (2S,3S)-3-[[[[amino(chloro)methylidene]amino]-(3-fluoro-1H-pyrrol-2-yl)methylidene]amino]bicyclo[2.2.2]octane-2-carboxylate

ethyl (2S,3S)-3-[[[[amino(chloro)methylidene]amino]-(3-fluoro-1H-pyrrol-2-yl)methylidene]amino]bicyclo[2.2.2]octane-2-carboxylate (PubChem CID 154956265) has the molecular formula C17H22ClFN4O2 and a molecular weight of 368.84 g/mol. Its IUPAC name is ethyl (2S,3S)-3-[[[[amino(chloro)methylidene]amino]-(3-fluoro-1H-pyrrol-2-yl)methylidene]amino]bicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S)-3-[[[[amino(chloro)methylidene]amino]-(3-fluoro-1H-pyrrol-2-yl)methylidene]amino]bicyclo[2.2.2]octane-2-carboxylate
PubChem CID154956265
Molecular FormulaC17H22ClFN4O2
Molecular Weight368.84 g/mol
Exact Mass368.14
IUPAC Nameethyl (2S,3S)-3-[[[[amino(chloro)methylidene]amino]-(3-fluoro-1H-pyrrol-2-yl)methylidene]amino]bicyclo[2.2.2]octane-2-carboxylate
SMILESCCOC(=O)[C@H]1C2CCC(CC2)[C@@H]1/N=C(\N=C(\N)Cl)c1[nH]ccc1F
InChIInChI=1S/C17H22ClFN4O2/c1-2-25-16(24)12-9-3-5-10(6-4-9)13(12)22-15(23-17(18)20)14-11(19)7-8-21-14/h7-10,12-13,21H,2-6H2,1H3,(H2,20,22,23)/t9?,10?,12-,13-/m0/s1
InChIKeyYVAMVEGZNKBMMP-HFCHRNICSA-N
XLogP2.82
TPSA92.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.84
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze ethyl (2S,3S)-3-[[[[amino(chloro)methylidene]amino]-(3-fluoro-1H-pyrrol-2-yl)methylidene]amino]bicyclo[2.2.2]octane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-3-[[[[amino(chloro)methylidene]amino]-(3-fluoro-1H-pyrrol-2-yl)methylidene]amino]bicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of ethyl (2S,3S)-3-[[[[amino(chloro)methylidene]amino]-(3-fluoro-1H-pyrrol-2-yl)methylidene]amino]bicyclo[2.2.2]octane-2-carboxylate (CID 154956265) is ethyl (2S,3S)-3-[[[[amino(chloro)methylidene]amino]-(3-fluoro-1H-pyrrol-2-yl)methylidene]amino]bicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for ethyl (2S,3S)-3-[[[[amino(chloro)methylidene]amino]-(3-fluoro-1H-pyrrol-2-yl)methylidene]amino]bicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for ethyl (2S,3S)-3-[[[[amino(chloro)methylidene]amino]-(3-fluoro-1H-pyrrol-2-yl)methylidene]amino]bicyclo[2.2.2]octane-2-carboxylate is CCOC(=O)[C@H]1C2CCC(CC2)[C@@H]1/N=C(\N=C(\N)Cl)c1[nH]ccc1F.
What is the InChIKey of ethyl (2S,3S)-3-[[[[amino(chloro)methylidene]amino]-(3-fluoro-1H-pyrrol-2-yl)methylidene]amino]bicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is YVAMVEGZNKBMMP-HFCHRNICSA-N. The full InChI is InChI=1S/C17H22ClFN4O2/c1-2-25-16(24)12-9-3-5-10(6-4-9)13(12)22-15(23-17(18)20)14-11(19)7-8-21-14/h7-10,12-13,21H,2-6H2,1H3,(H2,20,22,23)/t9?,10?,12-,13-/m0/s1.
What are the key properties of ethyl (2S,3S)-3-[[[[amino(chloro)methylidene]amino]-(3-fluoro-1H-pyrrol-2-yl)methylidene]amino]bicyclo[2.2.2]octane-2-carboxylate?
ethyl (2S,3S)-3-[[[[amino(chloro)methylidene]amino]-(3-fluoro-1H-pyrrol-2-yl)methylidene]amino]bicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 368.84 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-3-[[[[amino(chloro)methylidene]amino]-(3-fluoro-1H-pyrrol-2-yl)methylidene]amino]bicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 154956265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).