methyl 1,2-dihydroxy-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate

C9H15NO4 — CID 170356863

IUPACmethyl 1,2-dihydroxy-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate
SMILESCOC(=O)C12CCCN1CC(O)C2O
InChIInChI=1S/C9H15NO4/c1-14-8(13)9-3-2-4-10(9)5-6(11)7(9)12/h6-7,11-12H,2-5H2,1H3
InChIKeyXJVVQQWQEVYNMG-UHFFFAOYSA-N
MW201.22 g/mol
LogP-1.27
Rot. Bonds1

About methyl 1,2-dihydroxy-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate

methyl 1,2-dihydroxy-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate (PubChem CID 170356863) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is methyl 1,2-dihydroxy-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate.

Molecular Properties

Compound Namemethyl 1,2-dihydroxy-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate
PubChem CID170356863
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Namemethyl 1,2-dihydroxy-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate
SMILESCOC(=O)C12CCCN1CC(O)C2O
InChIInChI=1S/C9H15NO4/c1-14-8(13)9-3-2-4-10(9)5-6(11)7(9)12/h6-7,11-12H,2-5H2,1H3
InChIKeyXJVVQQWQEVYNMG-UHFFFAOYSA-N
XLogP-1.27
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 5-1.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1,2-dihydroxy-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate?
The IUPAC name of methyl 1,2-dihydroxy-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate (CID 170356863) is methyl 1,2-dihydroxy-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate.
What is the SMILES notation for methyl 1,2-dihydroxy-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate?
The canonical SMILES for methyl 1,2-dihydroxy-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate is COC(=O)C12CCCN1CC(O)C2O.
What is the InChIKey of methyl 1,2-dihydroxy-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate?
The InChIKey is XJVVQQWQEVYNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO4/c1-14-8(13)9-3-2-4-10(9)5-6(11)7(9)12/h6-7,11-12H,2-5H2,1H3.
What are the key properties of methyl 1,2-dihydroxy-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate?
methyl 1,2-dihydroxy-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate has a molecular weight of 201.22 g/mol, XLogP of -1.27, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,2-dihydroxy-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate is sourced from PubChem (CID 170356863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).