ethyl (2R,3R)-3-formyl-2-[(1R)-1-nitroethyl]pentanoate

C10H17NO5 — CID 102294097

IUPACethyl (2R,3R)-3-formyl-2-[(1R)-1-nitroethyl]pentanoate
SMILESCCOC(=O)[C@H]([C@H](C=O)CC)[C@@H](C)[N+](=O)[O-]
InChIInChI=1S/C10H17NO5/c1-4-8(6-12)9(7(3)11(14)15)10(13)16-5-2/h6-9H,4-5H2,1-3H3/t7-,8+,9+/m1/s1
InChIKeyUNTWJNNAJVHXLW-VGMNWLOBSA-N
MW231.25 g/mol
LogP1.06
Rot. Bonds7

About ethyl (2R,3R)-3-formyl-2-[(1R)-1-nitroethyl]pentanoate

ethyl (2R,3R)-3-formyl-2-[(1R)-1-nitroethyl]pentanoate (PubChem CID 102294097) has the molecular formula C10H17NO5 and a molecular weight of 231.25 g/mol. Its IUPAC name is ethyl (2R,3R)-3-formyl-2-[(1R)-1-nitroethyl]pentanoate.

Molecular Properties

Compound Nameethyl (2R,3R)-3-formyl-2-[(1R)-1-nitroethyl]pentanoate
PubChem CID102294097
Molecular FormulaC10H17NO5
Molecular Weight231.25 g/mol
Exact Mass231.11
IUPAC Nameethyl (2R,3R)-3-formyl-2-[(1R)-1-nitroethyl]pentanoate
SMILESCCOC(=O)[C@H]([C@H](C=O)CC)[C@@H](C)[N+](=O)[O-]
InChIInChI=1S/C10H17NO5/c1-4-8(6-12)9(7(3)11(14)15)10(13)16-5-2/h6-9H,4-5H2,1-3H3/t7-,8+,9+/m1/s1
InChIKeyUNTWJNNAJVHXLW-VGMNWLOBSA-N
XLogP1.06
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.06
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

N-[(2S)-1-ethoxy-1-oxopropan-2-yl]-2-methylpropan-1-imine oxide
CID 177452239
diethyl 3-(1-oxobutan-2-yl)pentanedioate
CID 11172937
diethyl 2-ethyl-3-propan-2-ylbutanedioate
CID 22639846
diethyl 2-(1-oxooctan-2-yl)propanedioate
CID 75971546
ethyl 2-bromo-3-formylheptanoate
CID 139903266
ethyl 2-nitramidopropanoate
CID 131858521
ethyl 2-methylpropanoate;formic acid
CID 175762228
ethyl 2,5-dimethyl-3-nitroheptanoate
CID 151399537
ethyl (2S)-3-methyl-2-(nitromethyl)butanoate
CID 102392020
methyl (2S,3S)-3-formyl-2-(nitromethyl)hexanoate
CID 101458731
2-ethyl-3-methyl-4-oxotetradecanal
CID 88679242
ethene;ethyl 2-nitro-3-oxopropanoate;uranium(2+)
CID 163713563

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-3-formyl-2-[(1R)-1-nitroethyl]pentanoate?
The IUPAC name of ethyl (2R,3R)-3-formyl-2-[(1R)-1-nitroethyl]pentanoate (CID 102294097) is ethyl (2R,3R)-3-formyl-2-[(1R)-1-nitroethyl]pentanoate.
What is the SMILES notation for ethyl (2R,3R)-3-formyl-2-[(1R)-1-nitroethyl]pentanoate?
The canonical SMILES for ethyl (2R,3R)-3-formyl-2-[(1R)-1-nitroethyl]pentanoate is CCOC(=O)[C@H]([C@H](C=O)CC)[C@@H](C)[N+](=O)[O-].
What is the InChIKey of ethyl (2R,3R)-3-formyl-2-[(1R)-1-nitroethyl]pentanoate?
The InChIKey is UNTWJNNAJVHXLW-VGMNWLOBSA-N. The full InChI is InChI=1S/C10H17NO5/c1-4-8(6-12)9(7(3)11(14)15)10(13)16-5-2/h6-9H,4-5H2,1-3H3/t7-,8+,9+/m1/s1.
What are the key properties of ethyl (2R,3R)-3-formyl-2-[(1R)-1-nitroethyl]pentanoate?
ethyl (2R,3R)-3-formyl-2-[(1R)-1-nitroethyl]pentanoate has a molecular weight of 231.25 g/mol, XLogP of 1.06, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-3-formyl-2-[(1R)-1-nitroethyl]pentanoate is sourced from PubChem (CID 102294097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).