trans-(1S,2S)-1-methyl-2-(nitromethyl)cyclopentane-1-carboxylic acid

C8H13NO4 — CID 146629692

IUPACtrans-(1S,2S)-1-methyl-2-(nitromethyl)cyclopentane-1-carboxylic acid
SMILESC[C@]1(C(=O)O)CCC[C@@H]1C[N+](=O)[O-]
InChIInChI=1S/C8H13NO4/c1-8(7(10)11)4-2-3-6(8)5-9(12)13/h6H,2-5H2,1H3,(H,10,11)/t6-,8+/m1/s1
InChIKeyKCPDKXQYIOQVBA-SVRRBLITSA-N
MW187.19 g/mol
LogP1.15
Rot. Bonds3

About trans-(1S,2S)-1-methyl-2-(nitromethyl)cyclopentane-1-carboxylic acid

trans-(1S,2S)-1-methyl-2-(nitromethyl)cyclopentane-1-carboxylic acid (PubChem CID 146629692) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is trans-(1S,2S)-1-methyl-2-(nitromethyl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-1-methyl-2-(nitromethyl)cyclopentane-1-carboxylic acid
PubChem CID146629692
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Nametrans-(1S,2S)-1-methyl-2-(nitromethyl)cyclopentane-1-carboxylic acid
SMILESC[C@]1(C(=O)O)CCC[C@@H]1C[N+](=O)[O-]
InChIInChI=1S/C8H13NO4/c1-8(7(10)11)4-2-3-6(8)5-9(12)13/h6H,2-5H2,1H3,(H,10,11)/t6-,8+/m1/s1
InChIKeyKCPDKXQYIOQVBA-SVRRBLITSA-N
XLogP1.15
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-1-methyl-2-(nitromethyl)cyclopentane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-1-methyl-2-(nitromethyl)cyclopentane-1-carboxylic acid (CID 146629692) is trans-(1S,2S)-1-methyl-2-(nitromethyl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-1-methyl-2-(nitromethyl)cyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-1-methyl-2-(nitromethyl)cyclopentane-1-carboxylic acid is C[C@]1(C(=O)O)CCC[C@@H]1C[N+](=O)[O-].
What is the InChIKey of trans-(1S,2S)-1-methyl-2-(nitromethyl)cyclopentane-1-carboxylic acid?
The InChIKey is KCPDKXQYIOQVBA-SVRRBLITSA-N. The full InChI is InChI=1S/C8H13NO4/c1-8(7(10)11)4-2-3-6(8)5-9(12)13/h6H,2-5H2,1H3,(H,10,11)/t6-,8+/m1/s1.
What are the key properties of trans-(1S,2S)-1-methyl-2-(nitromethyl)cyclopentane-1-carboxylic acid?
trans-(1S,2S)-1-methyl-2-(nitromethyl)cyclopentane-1-carboxylic acid has a molecular weight of 187.19 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-1-methyl-2-(nitromethyl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 146629692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).