methyl (E)-2-[[1-amino-2-(1-phenylcyclopentyl)ethylidene]amino]-3-hydroxy-4-oxobut-2-enoate

C18H22N2O4 — CID 144568014

IUPACmethyl (E)-2-[[1-amino-2-(1-phenylcyclopentyl)ethylidene]amino]-3-hydroxy-4-oxobut-2-enoate
SMILESCOC(=O)C(/N=C(\N)CC1(c2ccccc2)CCCC1)=C(\O)C=O
InChIInChI=1S/C18H22N2O4/c1-24-17(23)16(14(22)12-21)20-15(19)11-18(9-5-6-10-18)13-7-3-2-4-8-13/h2-4,7-8,12,22H,5-6,9-11H2,1H3,(H2,19,20)/b16-14+
InChIKeyKJJFORVIVZXDPN-JQIJEIRASA-N
MW330.38 g/mol
LogP2.39
Rot. Bonds6

About methyl (E)-2-[[1-amino-2-(1-phenylcyclopentyl)ethylidene]amino]-3-hydroxy-4-oxobut-2-enoate

methyl (E)-2-[[1-amino-2-(1-phenylcyclopentyl)ethylidene]amino]-3-hydroxy-4-oxobut-2-enoate (PubChem CID 144568014) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is methyl (E)-2-[[1-amino-2-(1-phenylcyclopentyl)ethylidene]amino]-3-hydroxy-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[[1-amino-2-(1-phenylcyclopentyl)ethylidene]amino]-3-hydroxy-4-oxobut-2-enoate
PubChem CID144568014
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Namemethyl (E)-2-[[1-amino-2-(1-phenylcyclopentyl)ethylidene]amino]-3-hydroxy-4-oxobut-2-enoate
SMILESCOC(=O)C(/N=C(\N)CC1(c2ccccc2)CCCC1)=C(\O)C=O
InChIInChI=1S/C18H22N2O4/c1-24-17(23)16(14(22)12-21)20-15(19)11-18(9-5-6-10-18)13-7-3-2-4-8-13/h2-4,7-8,12,22H,5-6,9-11H2,1H3,(H2,19,20)/b16-14+
InChIKeyKJJFORVIVZXDPN-JQIJEIRASA-N
XLogP2.39
TPSA101.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[[1-amino-2-(1-phenylcyclopentyl)ethylidene]amino]-3-hydroxy-4-oxobut-2-enoate?
The IUPAC name of methyl (E)-2-[[1-amino-2-(1-phenylcyclopentyl)ethylidene]amino]-3-hydroxy-4-oxobut-2-enoate (CID 144568014) is methyl (E)-2-[[1-amino-2-(1-phenylcyclopentyl)ethylidene]amino]-3-hydroxy-4-oxobut-2-enoate.
What is the SMILES notation for methyl (E)-2-[[1-amino-2-(1-phenylcyclopentyl)ethylidene]amino]-3-hydroxy-4-oxobut-2-enoate?
The canonical SMILES for methyl (E)-2-[[1-amino-2-(1-phenylcyclopentyl)ethylidene]amino]-3-hydroxy-4-oxobut-2-enoate is COC(=O)C(/N=C(\N)CC1(c2ccccc2)CCCC1)=C(\O)C=O.
What is the InChIKey of methyl (E)-2-[[1-amino-2-(1-phenylcyclopentyl)ethylidene]amino]-3-hydroxy-4-oxobut-2-enoate?
The InChIKey is KJJFORVIVZXDPN-JQIJEIRASA-N. The full InChI is InChI=1S/C18H22N2O4/c1-24-17(23)16(14(22)12-21)20-15(19)11-18(9-5-6-10-18)13-7-3-2-4-8-13/h2-4,7-8,12,22H,5-6,9-11H2,1H3,(H2,19,20)/b16-14+.
What are the key properties of methyl (E)-2-[[1-amino-2-(1-phenylcyclopentyl)ethylidene]amino]-3-hydroxy-4-oxobut-2-enoate?
methyl (E)-2-[[1-amino-2-(1-phenylcyclopentyl)ethylidene]amino]-3-hydroxy-4-oxobut-2-enoate has a molecular weight of 330.38 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[[1-amino-2-(1-phenylcyclopentyl)ethylidene]amino]-3-hydroxy-4-oxobut-2-enoate is sourced from PubChem (CID 144568014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).