ethyl (3R,4Z)-3-amino-4-hydroxyiminopentanoate

C7H14N2O3 — CID 92529443

IUPACethyl (3R,4Z)-3-amino-4-hydroxyiminopentanoate
SMILESCCOC(=O)C[C@@H](N)/C(C)=N\O
InChIInChI=1S/C7H14N2O3/c1-3-12-7(10)4-6(8)5(2)9-11/h6,11H,3-4,8H2,1-2H3/b9-5-/t6-/m1/s1
InChIKeyFGTNSRXXRGTNNT-QFBUEOOFSA-N
MW174.20 g/mol
LogP0.12
Rot. Bonds4

About ethyl (3R,4Z)-3-amino-4-hydroxyiminopentanoate

ethyl (3R,4Z)-3-amino-4-hydroxyiminopentanoate (PubChem CID 92529443) has the molecular formula C7H14N2O3 and a molecular weight of 174.20 g/mol. Its IUPAC name is ethyl (3R,4Z)-3-amino-4-hydroxyiminopentanoate.

Molecular Properties

Compound Nameethyl (3R,4Z)-3-amino-4-hydroxyiminopentanoate
PubChem CID92529443
Molecular FormulaC7H14N2O3
Molecular Weight174.20 g/mol
Exact Mass174.10
IUPAC Nameethyl (3R,4Z)-3-amino-4-hydroxyiminopentanoate
SMILESCCOC(=O)C[C@@H](N)/C(C)=N\O
InChIInChI=1S/C7H14N2O3/c1-3-12-7(10)4-6(8)5(2)9-11/h6,11H,3-4,8H2,1-2H3/b9-5-/t6-/m1/s1
InChIKeyFGTNSRXXRGTNNT-QFBUEOOFSA-N
XLogP0.12
TPSA84.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 50.12
H-Bond Donors ≤ 52
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 3-(N-hydroxy-C-methylcarbonimidoyl)-6-methylhept-5-enoate
CID 71326531
ethyl 4-amino-4-hydroxyimino-3-methylbutanoate
CID 173470343
ethyl 6-amino-3,4-dimethyl-6-oxohexanoate
CID 59188853
ethyl (3R)-3-methyl-4-oxopentanoate
CID 14870757
6-ethoxy-3,4-bis(ethoxycarbonyl)-6-oxohexanoic acid
CID 18705246
(4-ethoxy-4-oxobutan-2-yl)boronic acid
CID 130141814
ethyl 3-ethoxy-3-hydroxyiminopropanoate
CID 88785854
ethyl 3-oxobutanoate;nitrous acid
CID 174806724
3-amino-4-[(2-ethoxy-2-oxoethyl)amino]-4-oxobutanoic acid
CID 560349
2-amino-6-ethoxy-4,6-dioxohexanoic acid
CID 58922019
tetraethyl pentane-1,2,4,5-tetracarboxylate
CID 12576810
ethyl 2-hydroxyiminopropanoate
CID 6399798

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4Z)-3-amino-4-hydroxyiminopentanoate?
The IUPAC name of ethyl (3R,4Z)-3-amino-4-hydroxyiminopentanoate (CID 92529443) is ethyl (3R,4Z)-3-amino-4-hydroxyiminopentanoate.
What is the SMILES notation for ethyl (3R,4Z)-3-amino-4-hydroxyiminopentanoate?
The canonical SMILES for ethyl (3R,4Z)-3-amino-4-hydroxyiminopentanoate is CCOC(=O)C[C@@H](N)/C(C)=N\O.
What is the InChIKey of ethyl (3R,4Z)-3-amino-4-hydroxyiminopentanoate?
The InChIKey is FGTNSRXXRGTNNT-QFBUEOOFSA-N. The full InChI is InChI=1S/C7H14N2O3/c1-3-12-7(10)4-6(8)5(2)9-11/h6,11H,3-4,8H2,1-2H3/b9-5-/t6-/m1/s1.
What are the key properties of ethyl (3R,4Z)-3-amino-4-hydroxyiminopentanoate?
ethyl (3R,4Z)-3-amino-4-hydroxyiminopentanoate has a molecular weight of 174.20 g/mol, XLogP of 0.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4Z)-3-amino-4-hydroxyiminopentanoate is sourced from PubChem (CID 92529443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).