2-[(3S,4S)-3,4-dimethyl-1-(nitromethyl)cyclopentyl]acetic acid

C10H17NO4 — CID 54451374

IUPAC2-[(3S,4S)-3,4-dimethyl-1-(nitromethyl)cyclopentyl]acetic acid
SMILESC[C@H]1CC(CC(=O)O)(C[N+](=O)[O-])C[C@@H]1C
InChIInChI=1S/C10H17NO4/c1-7-3-10(4-8(7)2,5-9(12)13)6-11(14)15/h7-8H,3-6H2,1-2H3,(H,12,13)/t7-,8-/m0/s1
InChIKeyWVFKRUXAEOXLHW-YUMQZZPRSA-N
MW215.25 g/mol
LogP1.79
Rot. Bonds4

About 2-[(3S,4S)-3,4-dimethyl-1-(nitromethyl)cyclopentyl]acetic acid

2-[(3S,4S)-3,4-dimethyl-1-(nitromethyl)cyclopentyl]acetic acid (PubChem CID 54451374) has the molecular formula C10H17NO4 and a molecular weight of 215.25 g/mol. Its IUPAC name is 2-[(3S,4S)-3,4-dimethyl-1-(nitromethyl)cyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[(3S,4S)-3,4-dimethyl-1-(nitromethyl)cyclopentyl]acetic acid
PubChem CID54451374
Molecular FormulaC10H17NO4
Molecular Weight215.25 g/mol
Exact Mass215.12
IUPAC Name2-[(3S,4S)-3,4-dimethyl-1-(nitromethyl)cyclopentyl]acetic acid
SMILESC[C@H]1CC(CC(=O)O)(C[N+](=O)[O-])C[C@@H]1C
InChIInChI=1S/C10H17NO4/c1-7-3-10(4-8(7)2,5-9(12)13)6-11(14)15/h7-8H,3-6H2,1-2H3,(H,12,13)/t7-,8-/m0/s1
InChIKeyWVFKRUXAEOXLHW-YUMQZZPRSA-N
XLogP1.79
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 51.79
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 2-[(3S,4S)-3,4-dimethyl-1-(nitromethyl)cyclopentyl]acetic acid?
The IUPAC name of 2-[(3S,4S)-3,4-dimethyl-1-(nitromethyl)cyclopentyl]acetic acid (CID 54451374) is 2-[(3S,4S)-3,4-dimethyl-1-(nitromethyl)cyclopentyl]acetic acid.
What is the SMILES notation for 2-[(3S,4S)-3,4-dimethyl-1-(nitromethyl)cyclopentyl]acetic acid?
The canonical SMILES for 2-[(3S,4S)-3,4-dimethyl-1-(nitromethyl)cyclopentyl]acetic acid is C[C@H]1CC(CC(=O)O)(C[N+](=O)[O-])C[C@@H]1C.
What is the InChIKey of 2-[(3S,4S)-3,4-dimethyl-1-(nitromethyl)cyclopentyl]acetic acid?
The InChIKey is WVFKRUXAEOXLHW-YUMQZZPRSA-N. The full InChI is InChI=1S/C10H17NO4/c1-7-3-10(4-8(7)2,5-9(12)13)6-11(14)15/h7-8H,3-6H2,1-2H3,(H,12,13)/t7-,8-/m0/s1.
What are the key properties of 2-[(3S,4S)-3,4-dimethyl-1-(nitromethyl)cyclopentyl]acetic acid?
2-[(3S,4S)-3,4-dimethyl-1-(nitromethyl)cyclopentyl]acetic acid has a molecular weight of 215.25 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-3,4-dimethyl-1-(nitromethyl)cyclopentyl]acetic acid is sourced from PubChem (CID 54451374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).