ethyl (2S)-3-methyl-2-(nitromethyl)butanoate

C8H15NO4 — CID 102392020

IUPACethyl (2S)-3-methyl-2-(nitromethyl)butanoate
SMILESCCOC(=O)[C@H](C[N+](=O)[O-])C(C)C
InChIInChI=1S/C8H15NO4/c1-4-13-8(10)7(6(2)3)5-9(11)12/h6-7H,4-5H2,1-3H3/t7-/m1/s1
InChIKeyCDJZJBXDBUBXQB-SSDOTTSWSA-N
MW189.21 g/mol
LogP1.10
Rot. Bonds5

About ethyl (2S)-3-methyl-2-(nitromethyl)butanoate

ethyl (2S)-3-methyl-2-(nitromethyl)butanoate (PubChem CID 102392020) has the molecular formula C8H15NO4 and a molecular weight of 189.21 g/mol. Its IUPAC name is ethyl (2S)-3-methyl-2-(nitromethyl)butanoate.

Molecular Properties

Compound Nameethyl (2S)-3-methyl-2-(nitromethyl)butanoate
PubChem CID102392020
Molecular FormulaC8H15NO4
Molecular Weight189.21 g/mol
Exact Mass189.10
IUPAC Nameethyl (2S)-3-methyl-2-(nitromethyl)butanoate
SMILESCCOC(=O)[C@H](C[N+](=O)[O-])C(C)C
InChIInChI=1S/C8H15NO4/c1-4-13-8(10)7(6(2)3)5-9(11)12/h6-7H,4-5H2,1-3H3/t7-/m1/s1
InChIKeyCDJZJBXDBUBXQB-SSDOTTSWSA-N
XLogP1.10
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2,3-Dimethyl-4-nitrobutyric acid, methyl ester
CID 549626
Ethyl 2-methyl-4-nitrobutyrate
CID 100955803
Butanoic acid, 2-(nitromethyl)-, methyl ester
CID 11240652
Ethyl 3-methyl-4-nitrobutanoate
CID 11629676
Ethyl 3-methyl-2-(nitromethyl)butanoate
CID 15953697
Ethyl 3-nitro-2-ethylpropanoate
CID 85732814
Ethyl 2-methyl-3-nitropropanoate
CID 85901551
methyl (2R)-2-(nitromethyl)butanoate
CID 101227181
methyl (2S)-2-(nitromethyl)butanoate
CID 101227182
ethyl (2R)-2-methyl-3-nitropropanoate
CID 102392023
Methyl 3-methyl-2-(nitromethyl)-4-oxobutanoate
CID 134997085
Ethyl 2-(nitromethyl)pentanoate
CID 135080782

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-methyl-2-(nitromethyl)butanoate?
The IUPAC name of ethyl (2S)-3-methyl-2-(nitromethyl)butanoate (CID 102392020) is ethyl (2S)-3-methyl-2-(nitromethyl)butanoate.
What is the SMILES notation for ethyl (2S)-3-methyl-2-(nitromethyl)butanoate?
The canonical SMILES for ethyl (2S)-3-methyl-2-(nitromethyl)butanoate is CCOC(=O)[C@H](C[N+](=O)[O-])C(C)C.
What is the InChIKey of ethyl (2S)-3-methyl-2-(nitromethyl)butanoate?
The InChIKey is CDJZJBXDBUBXQB-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H15NO4/c1-4-13-8(10)7(6(2)3)5-9(11)12/h6-7H,4-5H2,1-3H3/t7-/m1/s1.
What are the key properties of ethyl (2S)-3-methyl-2-(nitromethyl)butanoate?
ethyl (2S)-3-methyl-2-(nitromethyl)butanoate has a molecular weight of 189.21 g/mol, XLogP of 1.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-methyl-2-(nitromethyl)butanoate is sourced from PubChem (CID 102392020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).