propan-2-yl 5-methanidyl-1,2-dihydropyrrole-5-carboxylate

C9H14NO2- — CID 102207224

IUPACpropan-2-yl 5-methanidyl-1,2-dihydropyrrole-5-carboxylate
SMILES[CH2-]C1(C(=O)OC(C)C)C=CCN1
InChIInChI=1S/C9H14NO2/c1-7(2)12-8(11)9(3)5-4-6-10-9/h4-5,7,10H,3,6H2,1-2H3/q-1
InChIKeyFWDLDESGNUXADN-UHFFFAOYSA-N
MW168.22 g/mol
LogP0.67
Rot. Bonds2

About propan-2-yl 5-methanidyl-1,2-dihydropyrrole-5-carboxylate

propan-2-yl 5-methanidyl-1,2-dihydropyrrole-5-carboxylate (PubChem CID 102207224) has the molecular formula C9H14NO2- and a molecular weight of 168.22 g/mol. Its IUPAC name is propan-2-yl 5-methanidyl-1,2-dihydropyrrole-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-methanidyl-1,2-dihydropyrrole-5-carboxylate
PubChem CID102207224
Molecular FormulaC9H14NO2-
Molecular Weight168.22 g/mol
Exact Mass168.10
IUPAC Namepropan-2-yl 5-methanidyl-1,2-dihydropyrrole-5-carboxylate
SMILES[CH2-]C1(C(=O)OC(C)C)C=CCN1
InChIInChI=1S/C9H14NO2/c1-7(2)12-8(11)9(3)5-4-6-10-9/h4-5,7,10H,3,6H2,1-2H3/q-1
InChIKeyFWDLDESGNUXADN-UHFFFAOYSA-N
XLogP0.67
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.22
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-methanidyl-1,2-dihydropyrrole-5-carboxylate?
The IUPAC name of propan-2-yl 5-methanidyl-1,2-dihydropyrrole-5-carboxylate (CID 102207224) is propan-2-yl 5-methanidyl-1,2-dihydropyrrole-5-carboxylate.
What is the SMILES notation for propan-2-yl 5-methanidyl-1,2-dihydropyrrole-5-carboxylate?
The canonical SMILES for propan-2-yl 5-methanidyl-1,2-dihydropyrrole-5-carboxylate is [CH2-]C1(C(=O)OC(C)C)C=CCN1.
What is the InChIKey of propan-2-yl 5-methanidyl-1,2-dihydropyrrole-5-carboxylate?
The InChIKey is FWDLDESGNUXADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14NO2/c1-7(2)12-8(11)9(3)5-4-6-10-9/h4-5,7,10H,3,6H2,1-2H3/q-1.
What are the key properties of propan-2-yl 5-methanidyl-1,2-dihydropyrrole-5-carboxylate?
propan-2-yl 5-methanidyl-1,2-dihydropyrrole-5-carboxylate has a molecular weight of 168.22 g/mol, XLogP of 0.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-methanidyl-1,2-dihydropyrrole-5-carboxylate is sourced from PubChem (CID 102207224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).