propan-2-yl (2R)-2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate

C9H15NO3 — CID 101413403

IUPACpropan-2-yl (2R)-2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate
SMILESCC(C)OC(=O)[C@@]1(C)CCC=[N+]1[O-]
InChIInChI=1S/C9H15NO3/c1-7(2)13-8(11)9(3)5-4-6-10(9)12/h6-7H,4-5H2,1-3H3/t9-/m1/s1
InChIKeyVIEBDRZQIUAMRF-SECBINFHSA-N
MW185.22 g/mol
LogP1.07
Rot. Bonds2

About propan-2-yl (2R)-2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate

propan-2-yl (2R)-2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate (PubChem CID 101413403) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is propan-2-yl (2R)-2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (2R)-2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate
PubChem CID101413403
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Namepropan-2-yl (2R)-2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate
SMILESCC(C)OC(=O)[C@@]1(C)CCC=[N+]1[O-]
InChIInChI=1S/C9H15NO3/c1-7(2)13-8(11)9(3)5-4-6-10(9)12/h6-7H,4-5H2,1-3H3/t9-/m1/s1
InChIKeyVIEBDRZQIUAMRF-SECBINFHSA-N
XLogP1.07
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R)-2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate?
The IUPAC name of propan-2-yl (2R)-2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate (CID 101413403) is propan-2-yl (2R)-2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate.
What is the SMILES notation for propan-2-yl (2R)-2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate?
The canonical SMILES for propan-2-yl (2R)-2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate is CC(C)OC(=O)[C@@]1(C)CCC=[N+]1[O-].
What is the InChIKey of propan-2-yl (2R)-2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate?
The InChIKey is VIEBDRZQIUAMRF-SECBINFHSA-N. The full InChI is InChI=1S/C9H15NO3/c1-7(2)13-8(11)9(3)5-4-6-10(9)12/h6-7H,4-5H2,1-3H3/t9-/m1/s1.
What are the key properties of propan-2-yl (2R)-2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate?
propan-2-yl (2R)-2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate has a molecular weight of 185.22 g/mol, XLogP of 1.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2R)-2-methyl-1-oxido-3,4-dihydropyrrol-1-ium-2-carboxylate is sourced from PubChem (CID 101413403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).