1-O-benzyl 2-O-[[6-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]oxymethyl]-2-pyridinyl]methyl] (2S)-pyrrolidine-1,2-dicarboxylate

C33H35N3O8 — CID 10603664

IUPAC1-O-benzyl 2-O-[[6-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]oxymethyl]-2-pyridinyl]methyl] (2S)-pyrrolidine-1,2-dicarboxylate
SMILESO=C(OCc1cccc(COC(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)n1)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C33H35N3O8/c37-30(28-16-8-18-35(28)32(39)43-20-24-10-3-1-4-11-24)41-22-26-14-7-15-27(34-26)23-42-31(38)29-17-9-19-36(29)33(40)44-21-25-12-5-2-6-13-25/h1-7,10-15,28-29H,8-9,16-23H2/t28-,29-/m0/s1
InChIKeyUVBCCMRYGPOXNS-VMPREFPWSA-N
MW601.66 g/mol
LogP4.77
Rot. Bonds10

About 1-O-benzyl 2-O-[[6-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]oxymethyl]-2-pyridinyl]methyl] (2S)-pyrrolidine-1,2-dicarboxylate

1-O-benzyl 2-O-[[6-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]oxymethyl]-2-pyridinyl]methyl] (2S)-pyrrolidine-1,2-dicarboxylate (PubChem CID 10603664) has the molecular formula C33H35N3O8 and a molecular weight of 601.66 g/mol. Its IUPAC name is 1-O-benzyl 2-O-[[6-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]oxymethyl]-2-pyridinyl]methyl] (2S)-pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-[[6-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]oxymethyl]-2-pyridinyl]methyl] (2S)-pyrrolidine-1,2-dicarboxylate
PubChem CID10603664
Molecular FormulaC33H35N3O8
Molecular Weight601.66 g/mol
Exact Mass601.24
IUPAC Name1-O-benzyl 2-O-[[6-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]oxymethyl]-2-pyridinyl]methyl] (2S)-pyrrolidine-1,2-dicarboxylate
SMILESO=C(OCc1cccc(COC(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)n1)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C33H35N3O8/c37-30(28-16-8-18-35(28)32(39)43-20-24-10-3-1-4-11-24)41-22-26-14-7-15-27(34-26)23-42-31(38)29-17-9-19-36(29)33(40)44-21-25-12-5-2-6-13-25/h1-7,10-15,28-29H,8-9,16-23H2/t28-,29-/m0/s1
InChIKeyUVBCCMRYGPOXNS-VMPREFPWSA-N
XLogP4.77
TPSA124.57 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.66
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

1-O-benzyl 2-O-(2-phenylethyl) (2S)-pyrrolidine-1,2-dicarboxylate
CID 139386187
1-O-benzyl 2-O-propyl pyrrolidine-1,2-dicarboxylate
CID 91699700
benzyl (2R)-1-[6-[(2R)-2-phenylmethoxycarbonylpyrrolidine-1-carbonyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylate
CID 54082754
methyl (2S)-1-[(2R)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 118687273
methyl (2S)-1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 12859190
(2S)-2-phenylmethoxycarbonylpiperidine-1-carboxylic acid
CID 68786469
benzyl (2S)-1-[6-oxo-6-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]hexanoyl]pyrrolidine-2-carboxylate
CID 54052130
benzyl 2-benzoylpyrrolidine-1-carboxylate
CID 110357682
1-O-benzyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane;2-methylprop-1-ene
CID 143105082
1-O-benzyl 2-O-(2-methylpropyl) piperidine-1,2-dicarboxylate
CID 100995684
1-O-benzyl 2-O-(2,5-dioxopyrrolidin-1-yl) (2S)-pyrrolidine-1,2-dicarboxylate
CID 853482
[amino-(1-phenylmethoxycarbonylpyrrolidin-2-yl)methylidene]azanium chloride
CID 135905283

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-[[6-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]oxymethyl]-2-pyridinyl]methyl] (2S)-pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-[[6-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]oxymethyl]-2-pyridinyl]methyl] (2S)-pyrrolidine-1,2-dicarboxylate (CID 10603664) is 1-O-benzyl 2-O-[[6-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]oxymethyl]-2-pyridinyl]methyl] (2S)-pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-[[6-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]oxymethyl]-2-pyridinyl]methyl] (2S)-pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-[[6-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]oxymethyl]-2-pyridinyl]methyl] (2S)-pyrrolidine-1,2-dicarboxylate is O=C(OCc1cccc(COC(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)n1)[C@@H]1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 2-O-[[6-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]oxymethyl]-2-pyridinyl]methyl] (2S)-pyrrolidine-1,2-dicarboxylate?
The InChIKey is UVBCCMRYGPOXNS-VMPREFPWSA-N. The full InChI is InChI=1S/C33H35N3O8/c37-30(28-16-8-18-35(28)32(39)43-20-24-10-3-1-4-11-24)41-22-26-14-7-15-27(34-26)23-42-31(38)29-17-9-19-36(29)33(40)44-21-25-12-5-2-6-13-25/h1-7,10-15,28-29H,8-9,16-23H2/t28-,29-/m0/s1.
What are the key properties of 1-O-benzyl 2-O-[[6-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]oxymethyl]-2-pyridinyl]methyl] (2S)-pyrrolidine-1,2-dicarboxylate?
1-O-benzyl 2-O-[[6-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]oxymethyl]-2-pyridinyl]methyl] (2S)-pyrrolidine-1,2-dicarboxylate has a molecular weight of 601.66 g/mol, XLogP of 4.77, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-[[6-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]oxymethyl]-2-pyridinyl]methyl] (2S)-pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 10603664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).