1-O-(benzoyloxymethyl) 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate

C15H17NO6 — CID 56666863

IUPAC1-O-(benzoyloxymethyl) 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)OCOC(=O)c1ccccc1
InChIInChI=1S/C15H17NO6/c1-20-14(18)12-8-5-9-16(12)15(19)22-10-21-13(17)11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10H2,1H3/t12-/m0/s1
InChIKeyINVQIRMQMPCLIP-LBPRGKRZSA-N
MW307.30 g/mol
LogP1.57
Rot. Bonds4

About 1-O-(benzoyloxymethyl) 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate

1-O-(benzoyloxymethyl) 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate (PubChem CID 56666863) has the molecular formula C15H17NO6 and a molecular weight of 307.30 g/mol. Its IUPAC name is 1-O-(benzoyloxymethyl) 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-(benzoyloxymethyl) 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate
PubChem CID56666863
Molecular FormulaC15H17NO6
Molecular Weight307.30 g/mol
Exact Mass307.11
IUPAC Name1-O-(benzoyloxymethyl) 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)OCOC(=O)c1ccccc1
InChIInChI=1S/C15H17NO6/c1-20-14(18)12-8-5-9-16(12)15(19)22-10-21-13(17)11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10H2,1H3/t12-/m0/s1
InChIKeyINVQIRMQMPCLIP-LBPRGKRZSA-N
XLogP1.57
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.30
LogP ≤ 51.57
H-Bond Donors ≤ 50
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 1-O-(benzoyloxymethyl) 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-(benzoyloxymethyl) 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate (CID 56666863) is 1-O-(benzoyloxymethyl) 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-(benzoyloxymethyl) 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-(benzoyloxymethyl) 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1CCCN1C(=O)OCOC(=O)c1ccccc1.
What is the InChIKey of 1-O-(benzoyloxymethyl) 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate?
The InChIKey is INVQIRMQMPCLIP-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H17NO6/c1-20-14(18)12-8-5-9-16(12)15(19)22-10-21-13(17)11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10H2,1H3/t12-/m0/s1.
What are the key properties of 1-O-(benzoyloxymethyl) 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate?
1-O-(benzoyloxymethyl) 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate has a molecular weight of 307.30 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(benzoyloxymethyl) 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 56666863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).