ethyl (3S,5R)-5-(hydroxyamino)-3,5-dipyridin-3-ylpentanoate

C17H21N3O3 — CID 124640185

IUPACethyl (3S,5R)-5-(hydroxyamino)-3,5-dipyridin-3-ylpentanoate
SMILESCCOC(=O)C[C@H](C[C@@H](NO)c1cccnc1)c1cccnc1
InChIInChI=1S/C17H21N3O3/c1-2-23-17(21)10-15(13-5-3-7-18-11-13)9-16(20-22)14-6-4-8-19-12-14/h3-8,11-12,15-16,20,22H,2,9-10H2,1H3/t15-,16+/m0/s1
InChIKeyBUUYBQRNWSZIKB-JKSUJKDBSA-N
MW315.37 g/mol
LogP2.62
Rot. Bonds8

About ethyl (3S,5R)-5-(hydroxyamino)-3,5-dipyridin-3-ylpentanoate

ethyl (3S,5R)-5-(hydroxyamino)-3,5-dipyridin-3-ylpentanoate (PubChem CID 124640185) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is ethyl (3S,5R)-5-(hydroxyamino)-3,5-dipyridin-3-ylpentanoate.

Molecular Properties

Compound Nameethyl (3S,5R)-5-(hydroxyamino)-3,5-dipyridin-3-ylpentanoate
PubChem CID124640185
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Nameethyl (3S,5R)-5-(hydroxyamino)-3,5-dipyridin-3-ylpentanoate
SMILESCCOC(=O)C[C@H](C[C@@H](NO)c1cccnc1)c1cccnc1
InChIInChI=1S/C17H21N3O3/c1-2-23-17(21)10-15(13-5-3-7-18-11-13)9-16(20-22)14-6-4-8-19-12-14/h3-8,11-12,15-16,20,22H,2,9-10H2,1H3/t15-,16+/m0/s1
InChIKeyBUUYBQRNWSZIKB-JKSUJKDBSA-N
XLogP2.62
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-pyridin-3-ylpentanoate
CID 171747994
ethyl 3-(propylamino)-3-pyridin-3-ylpropanoate
CID 65235826
ethyl 3-pyridin-3-ylbutanoate
CID 12727116
ethyl 4-(4-hydroxyphenyl)-3-pyridin-3-ylbutanoate
CID 22496088
ethyl 3-[(2-aminoacetyl)amino]-3-pyridin-3-ylpropanoate;dihydrochloride
CID 70248930
ethyl (3S)-3-amino-3-pyridin-3-ylpropanoate;dihydrochloride
CID 44891224
ethyl 2-[[(1S)-1-pyridin-3-ylethyl]amino]acetate
CID 81405022
5,5-diethoxy-3-pyridin-3-ylpentanamide
CID 174510625
methyl 3-(propylamino)-3-pyridin-3-ylpropanoate
CID 65235647
diethyl 2-(pyridine-3-carbonyl)butanedioate
CID 45039205
methyl 3-(propan-2-ylamino)-3-pyridin-3-ylpropanoate
CID 140629631
ethyl (3S)-3-pyridin-3-yl-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoate
CID 146150565

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,5R)-5-(hydroxyamino)-3,5-dipyridin-3-ylpentanoate?
The IUPAC name of ethyl (3S,5R)-5-(hydroxyamino)-3,5-dipyridin-3-ylpentanoate (CID 124640185) is ethyl (3S,5R)-5-(hydroxyamino)-3,5-dipyridin-3-ylpentanoate.
What is the SMILES notation for ethyl (3S,5R)-5-(hydroxyamino)-3,5-dipyridin-3-ylpentanoate?
The canonical SMILES for ethyl (3S,5R)-5-(hydroxyamino)-3,5-dipyridin-3-ylpentanoate is CCOC(=O)C[C@H](C[C@@H](NO)c1cccnc1)c1cccnc1.
What is the InChIKey of ethyl (3S,5R)-5-(hydroxyamino)-3,5-dipyridin-3-ylpentanoate?
The InChIKey is BUUYBQRNWSZIKB-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-2-23-17(21)10-15(13-5-3-7-18-11-13)9-16(20-22)14-6-4-8-19-12-14/h3-8,11-12,15-16,20,22H,2,9-10H2,1H3/t15-,16+/m0/s1.
What are the key properties of ethyl (3S,5R)-5-(hydroxyamino)-3,5-dipyridin-3-ylpentanoate?
ethyl (3S,5R)-5-(hydroxyamino)-3,5-dipyridin-3-ylpentanoate has a molecular weight of 315.37 g/mol, XLogP of 2.62, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,5R)-5-(hydroxyamino)-3,5-dipyridin-3-ylpentanoate is sourced from PubChem (CID 124640185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).