methyl (2S,3S)-3-formyl-2-(nitromethyl)hexanoate

C9H15NO5 — CID 101458731

IUPACmethyl (2S,3S)-3-formyl-2-(nitromethyl)hexanoate
SMILESCCC[C@H](C=O)[C@@H](C[N+](=O)[O-])C(=O)OC
InChIInChI=1S/C9H15NO5/c1-3-4-7(6-11)8(5-10(13)14)9(12)15-2/h6-8H,3-5H2,1-2H3/t7-,8-/m1/s1
InChIKeyIQZSPIUDYCREBN-HTQZYQBOSA-N
MW217.22 g/mol
LogP0.67
Rot. Bonds7

About methyl (2S,3S)-3-formyl-2-(nitromethyl)hexanoate

methyl (2S,3S)-3-formyl-2-(nitromethyl)hexanoate (PubChem CID 101458731) has the molecular formula C9H15NO5 and a molecular weight of 217.22 g/mol. Its IUPAC name is methyl (2S,3S)-3-formyl-2-(nitromethyl)hexanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-formyl-2-(nitromethyl)hexanoate
PubChem CID101458731
Molecular FormulaC9H15NO5
Molecular Weight217.22 g/mol
Exact Mass217.10
IUPAC Namemethyl (2S,3S)-3-formyl-2-(nitromethyl)hexanoate
SMILESCCC[C@H](C=O)[C@@H](C[N+](=O)[O-])C(=O)OC
InChIInChI=1S/C9H15NO5/c1-3-4-7(6-11)8(5-10(13)14)9(12)15-2/h6-8H,3-5H2,1-2H3/t7-,8-/m1/s1
InChIKeyIQZSPIUDYCREBN-HTQZYQBOSA-N
XLogP0.67
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(nitromethyl)nonanoate
CID 12032445
ethyl (2S)-3-methyl-2-(nitromethyl)butanoate
CID 102392020
methyl 2-(nitromethyl)pent-4-enoate
CID 12936800
nitro 2-(nitromethyl)butanoate
CID 91482682
(2R)-2-[(2R)-1,1-dimethoxy-3-nitropropan-2-yl]octanal
CID 71421872
(2S)-2-[(1R)-2-nitro-1-phenylethyl]pentanal;sulfane
CID 160688815
2-methoxycarbonyl-3-(nitromethyl)octanoic acid
CID 87800115
methyl 3-acetyl-2-propylhexanoate
CID 142729907
dimethyl 2-[(3R)-hex-1-en-3-yl]propanedioate
CID 12989961
ethyl (2R,3R)-3-formyl-2-[(1R)-1-nitroethyl]pentanoate
CID 102294097
(2R,3S)-3-(nitromethyl)-5-phenyl-2-propylpentanal
CID 87161685
ethyl (3S,4S)-3-formyl-5-nitro-4-[(2,2,2-trifluoroacetyl)amino]pentanoate
CID 46869172

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-formyl-2-(nitromethyl)hexanoate?
The IUPAC name of methyl (2S,3S)-3-formyl-2-(nitromethyl)hexanoate (CID 101458731) is methyl (2S,3S)-3-formyl-2-(nitromethyl)hexanoate.
What is the SMILES notation for methyl (2S,3S)-3-formyl-2-(nitromethyl)hexanoate?
The canonical SMILES for methyl (2S,3S)-3-formyl-2-(nitromethyl)hexanoate is CCC[C@H](C=O)[C@@H](C[N+](=O)[O-])C(=O)OC.
What is the InChIKey of methyl (2S,3S)-3-formyl-2-(nitromethyl)hexanoate?
The InChIKey is IQZSPIUDYCREBN-HTQZYQBOSA-N. The full InChI is InChI=1S/C9H15NO5/c1-3-4-7(6-11)8(5-10(13)14)9(12)15-2/h6-8H,3-5H2,1-2H3/t7-,8-/m1/s1.
What are the key properties of methyl (2S,3S)-3-formyl-2-(nitromethyl)hexanoate?
methyl (2S,3S)-3-formyl-2-(nitromethyl)hexanoate has a molecular weight of 217.22 g/mol, XLogP of 0.67, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-formyl-2-(nitromethyl)hexanoate is sourced from PubChem (CID 101458731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).