methyl 3,3,5-trihydroxy-4-methylpyrrolidine-2-carboxylate

C7H13NO5 — CID 156837535

IUPACmethyl 3,3,5-trihydroxy-4-methylpyrrolidine-2-carboxylate
SMILESCOC(=O)C1NC(O)C(C)C1(O)O
InChIInChI=1S/C7H13NO5/c1-3-5(9)8-4(6(10)13-2)7(3,11)12/h3-5,8-9,11-12H,1-2H3
InChIKeyZOXGNEXNQQRUJA-UHFFFAOYSA-N
MW191.18 g/mol
LogP-2.23
Rot. Bonds1

About methyl 3,3,5-trihydroxy-4-methylpyrrolidine-2-carboxylate

methyl 3,3,5-trihydroxy-4-methylpyrrolidine-2-carboxylate (PubChem CID 156837535) has the molecular formula C7H13NO5 and a molecular weight of 191.18 g/mol. Its IUPAC name is methyl 3,3,5-trihydroxy-4-methylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3,3,5-trihydroxy-4-methylpyrrolidine-2-carboxylate
PubChem CID156837535
Molecular FormulaC7H13NO5
Molecular Weight191.18 g/mol
Exact Mass191.08
IUPAC Namemethyl 3,3,5-trihydroxy-4-methylpyrrolidine-2-carboxylate
SMILESCOC(=O)C1NC(O)C(C)C1(O)O
InChIInChI=1S/C7H13NO5/c1-3-5(9)8-4(6(10)13-2)7(3,11)12/h3-5,8-9,11-12H,1-2H3
InChIKeyZOXGNEXNQQRUJA-UHFFFAOYSA-N
XLogP-2.23
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.18
LogP ≤ 5-2.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3,3,5-trihydroxy-4-methylpyrrolidine-2-carboxylate?
The IUPAC name of methyl 3,3,5-trihydroxy-4-methylpyrrolidine-2-carboxylate (CID 156837535) is methyl 3,3,5-trihydroxy-4-methylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 3,3,5-trihydroxy-4-methylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl 3,3,5-trihydroxy-4-methylpyrrolidine-2-carboxylate is COC(=O)C1NC(O)C(C)C1(O)O.
What is the InChIKey of methyl 3,3,5-trihydroxy-4-methylpyrrolidine-2-carboxylate?
The InChIKey is ZOXGNEXNQQRUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO5/c1-3-5(9)8-4(6(10)13-2)7(3,11)12/h3-5,8-9,11-12H,1-2H3.
What are the key properties of methyl 3,3,5-trihydroxy-4-methylpyrrolidine-2-carboxylate?
methyl 3,3,5-trihydroxy-4-methylpyrrolidine-2-carboxylate has a molecular weight of 191.18 g/mol, XLogP of -2.23, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3,5-trihydroxy-4-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 156837535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).