ethyl (2S)-2-(dihydroxyamino)pent-4-enoate

C7H13NO4 — CID 87282808

IUPACethyl (2S)-2-(dihydroxyamino)pent-4-enoate
SMILESC=CC[C@@H](C(=O)OCC)N(O)O
InChIInChI=1S/C7H13NO4/c1-3-5-6(8(10)11)7(9)12-4-2/h3,6,10-11H,1,4-5H2,2H3/t6-/m0/s1
InChIKeyGKDIRSXIYWKRTE-LURJTMIESA-N
MW175.18 g/mol
LogP0.57
Rot. Bonds5

About ethyl (2S)-2-(dihydroxyamino)pent-4-enoate

ethyl (2S)-2-(dihydroxyamino)pent-4-enoate (PubChem CID 87282808) has the molecular formula C7H13NO4 and a molecular weight of 175.18 g/mol. Its IUPAC name is ethyl (2S)-2-(dihydroxyamino)pent-4-enoate.

Molecular Properties

Compound Nameethyl (2S)-2-(dihydroxyamino)pent-4-enoate
PubChem CID87282808
Molecular FormulaC7H13NO4
Molecular Weight175.18 g/mol
Exact Mass175.08
IUPAC Nameethyl (2S)-2-(dihydroxyamino)pent-4-enoate
SMILESC=CC[C@@H](C(=O)OCC)N(O)O
InChIInChI=1S/C7H13NO4/c1-3-5-6(8(10)11)7(9)12-4-2/h3,6,10-11H,1,4-5H2,2H3/t6-/m0/s1
InChIKeyGKDIRSXIYWKRTE-LURJTMIESA-N
XLogP0.57
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.18
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butane;diethyl 2-prop-2-enylpropanedioate
CID 129080422
ethyl 2-[bis(2-phenylethyl)amino]pent-4-enoate
CID 59052976
ethyl (2R)-2-tert-butylpent-4-enoate
CID 98010160
ethyl (2S)-2-[bis(prop-2-enyl)amino]pent-4-ynoate
CID 132820559
ethyl 2,3-dimethylpent-4-enoate
CID 13254527
ethyl (2S)-2-[bis(prop-2-enyl)amino]-4-methylsulfanylbutanoate
CID 126494805
ethyl 2-[(2-ethoxy-2-oxoethyl)-prop-2-enylamino]pentanoate
CID 83043236
ethyl (2S)-2-(dimethylamino)butanoate
CID 51673671
ethyl N-pent-4-en-2-ylcarbamate
CID 112691558
ethyl (2S)-2-prop-2-enoxypropanoate
CID 14743303
1-O-ethyl 3-O-prop-2-enyl 2-ethylpropanedioate
CID 57172594
ethyl (E)-2-prop-2-enylhept-5-enoate
CID 134916803

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(dihydroxyamino)pent-4-enoate?
The IUPAC name of ethyl (2S)-2-(dihydroxyamino)pent-4-enoate (CID 87282808) is ethyl (2S)-2-(dihydroxyamino)pent-4-enoate.
What is the SMILES notation for ethyl (2S)-2-(dihydroxyamino)pent-4-enoate?
The canonical SMILES for ethyl (2S)-2-(dihydroxyamino)pent-4-enoate is C=CC[C@@H](C(=O)OCC)N(O)O.
What is the InChIKey of ethyl (2S)-2-(dihydroxyamino)pent-4-enoate?
The InChIKey is GKDIRSXIYWKRTE-LURJTMIESA-N. The full InChI is InChI=1S/C7H13NO4/c1-3-5-6(8(10)11)7(9)12-4-2/h3,6,10-11H,1,4-5H2,2H3/t6-/m0/s1.
What are the key properties of ethyl (2S)-2-(dihydroxyamino)pent-4-enoate?
ethyl (2S)-2-(dihydroxyamino)pent-4-enoate has a molecular weight of 175.18 g/mol, XLogP of 0.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(dihydroxyamino)pent-4-enoate is sourced from PubChem (CID 87282808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).