ethyl (3S)-3-(furan-2-yl)-3-(hydroxyamino)propanoate

C9H13NO4 — CID 125473077

IUPACethyl (3S)-3-(furan-2-yl)-3-(hydroxyamino)propanoate
SMILESCCOC(=O)C[C@H](NO)c1ccco1
InChIInChI=1S/C9H13NO4/c1-2-13-9(11)6-7(10-12)8-4-3-5-14-8/h3-5,7,10,12H,2,6H2,1H3/t7-/m0/s1
InChIKeyKKKBPCQWEWFHHM-ZETCQYMHSA-N
MW199.21 g/mol
LogP1.25
Rot. Bonds5

About ethyl (3S)-3-(furan-2-yl)-3-(hydroxyamino)propanoate

ethyl (3S)-3-(furan-2-yl)-3-(hydroxyamino)propanoate (PubChem CID 125473077) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is ethyl (3S)-3-(furan-2-yl)-3-(hydroxyamino)propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-(furan-2-yl)-3-(hydroxyamino)propanoate
PubChem CID125473077
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Nameethyl (3S)-3-(furan-2-yl)-3-(hydroxyamino)propanoate
SMILESCCOC(=O)C[C@H](NO)c1ccco1
InChIInChI=1S/C9H13NO4/c1-2-13-9(11)6-7(10-12)8-4-3-5-14-8/h3-5,7,10,12H,2,6H2,1H3/t7-/m0/s1
InChIKeyKKKBPCQWEWFHHM-ZETCQYMHSA-N
XLogP1.25
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-acetyloxy-3-(furan-2-yl)propanoate
CID 13173231
ethyl 3-[[(1S)-1-(furan-2-yl)ethyl]amino]butanoate
CID 81399972
ethyl 4-[1-(furan-2-yl)ethylamino]-3-hydroxybutanoate
CID 103238482
ethyl 2-acetamido-2-(furan-2-yl)acetate
CID 14212852
ethyl 4,4-dicyano-3-(furan-2-yl)butanoate
CID 11020747
[3-ethoxy-1-(furan-2-yl)-3-oxopropyl] butanoate
CID 11299776
[(1S)-3-ethoxy-1-(furan-2-yl)-3-oxopropyl] butanoate
CID 11379796
diethyl 2-[(1S)-1-(furan-2-yl)-3-oxobutyl]propanedioate
CID 12966059
ethyl 3-(4-ethoxyphenyl)-3-(furan-2-carbonylamino)propanoate
CID 3541433
ethyl (3R)-3-(4-fluorophenyl)-3-(hydroxyamino)propanoate
CID 125473012
ethyl N-[(1S)-1-(furan-2-yl)ethyl]carbamate
CID 81401192
ethyl N-[1-(furan-2-yl)ethyl]carbamate
CID 60660951

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-(furan-2-yl)-3-(hydroxyamino)propanoate?
The IUPAC name of ethyl (3S)-3-(furan-2-yl)-3-(hydroxyamino)propanoate (CID 125473077) is ethyl (3S)-3-(furan-2-yl)-3-(hydroxyamino)propanoate.
What is the SMILES notation for ethyl (3S)-3-(furan-2-yl)-3-(hydroxyamino)propanoate?
The canonical SMILES for ethyl (3S)-3-(furan-2-yl)-3-(hydroxyamino)propanoate is CCOC(=O)C[C@H](NO)c1ccco1.
What is the InChIKey of ethyl (3S)-3-(furan-2-yl)-3-(hydroxyamino)propanoate?
The InChIKey is KKKBPCQWEWFHHM-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H13NO4/c1-2-13-9(11)6-7(10-12)8-4-3-5-14-8/h3-5,7,10,12H,2,6H2,1H3/t7-/m0/s1.
What are the key properties of ethyl (3S)-3-(furan-2-yl)-3-(hydroxyamino)propanoate?
ethyl (3S)-3-(furan-2-yl)-3-(hydroxyamino)propanoate has a molecular weight of 199.21 g/mol, XLogP of 1.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-(furan-2-yl)-3-(hydroxyamino)propanoate is sourced from PubChem (CID 125473077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).