cis-(1S,4S)-3-(difluoromethylidene)-4-[[5-(hydroperoxymethyl)-3-hydroxy-2-methyl-4-pyridinyl]methylideneamino]cyclopentane-1-carboxylic acid

C15H16F2N2O5 — CID 137214958

IUPACcis-(1S,4S)-3-(difluoromethylidene)-4-[[5-(hydroperoxymethyl)-3-hydroxy-2-methyl-4-pyridinyl]methylideneamino]cyclopentane-1-carboxylic acid
SMILESCc1ncc(COO)c(/C=N/[C@H]2C[C@@H](C(=O)O)CC2=C(F)F)c1O
InChIInChI=1S/C15H16F2N2O5/c1-7-13(20)11(9(4-18-7)6-24-23)5-19-12-3-8(15(21)22)2-10(12)14(16)17/h4-5,8,12,20,23H,2-3,6H2,1H3,(H,21,22)/b19-5+/t8-,12-/m0/s1
InChIKeyQARNZROUIQUCPS-AUNOMKIBSA-N
MW342.30 g/mol
LogP2.52
Rot. Bonds5

About cis-(1S,4S)-3-(difluoromethylidene)-4-[[5-(hydroperoxymethyl)-3-hydroxy-2-methyl-4-pyridinyl]methylideneamino]cyclopentane-1-carboxylic acid

cis-(1S,4S)-3-(difluoromethylidene)-4-[[5-(hydroperoxymethyl)-3-hydroxy-2-methyl-4-pyridinyl]methylideneamino]cyclopentane-1-carboxylic acid (PubChem CID 137214958) has the molecular formula C15H16F2N2O5 and a molecular weight of 342.30 g/mol. Its IUPAC name is cis-(1S,4S)-3-(difluoromethylidene)-4-[[5-(hydroperoxymethyl)-3-hydroxy-2-methyl-4-pyridinyl]methylideneamino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,4S)-3-(difluoromethylidene)-4-[[5-(hydroperoxymethyl)-3-hydroxy-2-methyl-4-pyridinyl]methylideneamino]cyclopentane-1-carboxylic acid
PubChem CID137214958
Molecular FormulaC15H16F2N2O5
Molecular Weight342.30 g/mol
Exact Mass342.10
IUPAC Namecis-(1S,4S)-3-(difluoromethylidene)-4-[[5-(hydroperoxymethyl)-3-hydroxy-2-methyl-4-pyridinyl]methylideneamino]cyclopentane-1-carboxylic acid
SMILESCc1ncc(COO)c(/C=N/[C@H]2C[C@@H](C(=O)O)CC2=C(F)F)c1O
InChIInChI=1S/C15H16F2N2O5/c1-7-13(20)11(9(4-18-7)6-24-23)5-19-12-3-8(15(21)22)2-10(12)14(16)17/h4-5,8,12,20,23H,2-3,6H2,1H3,(H,21,22)/b19-5+/t8-,12-/m0/s1
InChIKeyQARNZROUIQUCPS-AUNOMKIBSA-N
XLogP2.52
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.30
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,4S)-3-(difluoromethylidene)-4-[[5-(hydroperoxymethyl)-3-hydroxy-2-methyl-4-pyridinyl]methylideneamino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1S,4S)-3-(difluoromethylidene)-4-[[5-(hydroperoxymethyl)-3-hydroxy-2-methyl-4-pyridinyl]methylideneamino]cyclopentane-1-carboxylic acid (CID 137214958) is cis-(1S,4S)-3-(difluoromethylidene)-4-[[5-(hydroperoxymethyl)-3-hydroxy-2-methyl-4-pyridinyl]methylideneamino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,4S)-3-(difluoromethylidene)-4-[[5-(hydroperoxymethyl)-3-hydroxy-2-methyl-4-pyridinyl]methylideneamino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1S,4S)-3-(difluoromethylidene)-4-[[5-(hydroperoxymethyl)-3-hydroxy-2-methyl-4-pyridinyl]methylideneamino]cyclopentane-1-carboxylic acid is Cc1ncc(COO)c(/C=N/[C@H]2C[C@@H](C(=O)O)CC2=C(F)F)c1O.
What is the InChIKey of cis-(1S,4S)-3-(difluoromethylidene)-4-[[5-(hydroperoxymethyl)-3-hydroxy-2-methyl-4-pyridinyl]methylideneamino]cyclopentane-1-carboxylic acid?
The InChIKey is QARNZROUIQUCPS-AUNOMKIBSA-N. The full InChI is InChI=1S/C15H16F2N2O5/c1-7-13(20)11(9(4-18-7)6-24-23)5-19-12-3-8(15(21)22)2-10(12)14(16)17/h4-5,8,12,20,23H,2-3,6H2,1H3,(H,21,22)/b19-5+/t8-,12-/m0/s1.
What are the key properties of cis-(1S,4S)-3-(difluoromethylidene)-4-[[5-(hydroperoxymethyl)-3-hydroxy-2-methyl-4-pyridinyl]methylideneamino]cyclopentane-1-carboxylic acid?
cis-(1S,4S)-3-(difluoromethylidene)-4-[[5-(hydroperoxymethyl)-3-hydroxy-2-methyl-4-pyridinyl]methylideneamino]cyclopentane-1-carboxylic acid has a molecular weight of 342.30 g/mol, XLogP of 2.52, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,4S)-3-(difluoromethylidene)-4-[[5-(hydroperoxymethyl)-3-hydroxy-2-methyl-4-pyridinyl]methylideneamino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 137214958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).