ethyl 2-[1-[(1S)-2-hydroxy-1-nitroethyl]cyclopropyl]acetate

C9H15NO5 — CID 125471817

IUPACethyl 2-[1-[(1S)-2-hydroxy-1-nitroethyl]cyclopropyl]acetate
SMILESCCOC(=O)CC1([C@@H](CO)[N+](=O)[O-])CC1
InChIInChI=1S/C9H15NO5/c1-2-15-8(12)5-9(3-4-9)7(6-11)10(13)14/h7,11H,2-6H2,1H3/t7-/m1/s1
InChIKeyACGDYWXCIKBLIM-SSDOTTSWSA-N
MW217.22 g/mol
LogP0.36
Rot. Bonds6

About ethyl 2-[1-[(1S)-2-hydroxy-1-nitroethyl]cyclopropyl]acetate

ethyl 2-[1-[(1S)-2-hydroxy-1-nitroethyl]cyclopropyl]acetate (PubChem CID 125471817) has the molecular formula C9H15NO5 and a molecular weight of 217.22 g/mol. Its IUPAC name is ethyl 2-[1-[(1S)-2-hydroxy-1-nitroethyl]cyclopropyl]acetate.

Molecular Properties

Compound Nameethyl 2-[1-[(1S)-2-hydroxy-1-nitroethyl]cyclopropyl]acetate
PubChem CID125471817
Molecular FormulaC9H15NO5
Molecular Weight217.22 g/mol
Exact Mass217.10
IUPAC Nameethyl 2-[1-[(1S)-2-hydroxy-1-nitroethyl]cyclopropyl]acetate
SMILESCCOC(=O)CC1([C@@H](CO)[N+](=O)[O-])CC1
InChIInChI=1S/C9H15NO5/c1-2-15-8(12)5-9(3-4-9)7(6-11)10(13)14/h7,11H,2-6H2,1H3/t7-/m1/s1
InChIKeyACGDYWXCIKBLIM-SSDOTTSWSA-N
XLogP0.36
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[(1S)-2-hydroxy-1-nitroethyl]cyclopropyl]acetate?
The IUPAC name of ethyl 2-[1-[(1S)-2-hydroxy-1-nitroethyl]cyclopropyl]acetate (CID 125471817) is ethyl 2-[1-[(1S)-2-hydroxy-1-nitroethyl]cyclopropyl]acetate.
What is the SMILES notation for ethyl 2-[1-[(1S)-2-hydroxy-1-nitroethyl]cyclopropyl]acetate?
The canonical SMILES for ethyl 2-[1-[(1S)-2-hydroxy-1-nitroethyl]cyclopropyl]acetate is CCOC(=O)CC1([C@@H](CO)[N+](=O)[O-])CC1.
What is the InChIKey of ethyl 2-[1-[(1S)-2-hydroxy-1-nitroethyl]cyclopropyl]acetate?
The InChIKey is ACGDYWXCIKBLIM-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H15NO5/c1-2-15-8(12)5-9(3-4-9)7(6-11)10(13)14/h7,11H,2-6H2,1H3/t7-/m1/s1.
What are the key properties of ethyl 2-[1-[(1S)-2-hydroxy-1-nitroethyl]cyclopropyl]acetate?
ethyl 2-[1-[(1S)-2-hydroxy-1-nitroethyl]cyclopropyl]acetate has a molecular weight of 217.22 g/mol, XLogP of 0.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[(1S)-2-hydroxy-1-nitroethyl]cyclopropyl]acetate is sourced from PubChem (CID 125471817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).