tert-butyl (2S,5R)-2,5-bis(acetyloxymethyl)-2,5-dihydropyrrole-1-carboxylate

C15H23NO6 — CID 11850491

IUPACtert-butyl (2S,5R)-2,5-bis(acetyloxymethyl)-2,5-dihydropyrrole-1-carboxylate
SMILESCC(=O)OC[C@H]1C=C[C@@H](COC(C)=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H23NO6/c1-10(17)20-8-12-6-7-13(9-21-11(2)18)16(12)14(19)22-15(3,4)5/h6-7,12-13H,8-9H2,1-5H3/t12-,13+
InChIKeyCOBFAOSYLYNRGB-BETUJISGSA-N
MW313.35 g/mol
LogP1.66
Rot. Bonds4

About tert-butyl (2S,5R)-2,5-bis(acetyloxymethyl)-2,5-dihydropyrrole-1-carboxylate

tert-butyl (2S,5R)-2,5-bis(acetyloxymethyl)-2,5-dihydropyrrole-1-carboxylate (PubChem CID 11850491) has the molecular formula C15H23NO6 and a molecular weight of 313.35 g/mol. Its IUPAC name is tert-butyl (2S,5R)-2,5-bis(acetyloxymethyl)-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5R)-2,5-bis(acetyloxymethyl)-2,5-dihydropyrrole-1-carboxylate
PubChem CID11850491
Molecular FormulaC15H23NO6
Molecular Weight313.35 g/mol
Exact Mass313.15
IUPAC Nametert-butyl (2S,5R)-2,5-bis(acetyloxymethyl)-2,5-dihydropyrrole-1-carboxylate
SMILESCC(=O)OC[C@H]1C=C[C@@H](COC(C)=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H23NO6/c1-10(17)20-8-12-6-7-13(9-21-11(2)18)16(12)14(19)22-15(3,4)5/h6-7,12-13H,8-9H2,1-5H3/t12-,13+
InChIKeyCOBFAOSYLYNRGB-BETUJISGSA-N
XLogP1.66
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4R)-2,2-Dimethyl-4-vinyloxazolidine-3-carboxylic acid tert-butyl ester
CID 10878894
1-O-tert-butyl 2-O-methyl (2S)-2,5-dihydropyrrole-1,2-dicarboxylate
CID 10421270
1-tert-butyl 2-methyl 2,5-dihydro-1H-pyrrole-1,2-dicarboxylate
CID 9815988
tert-butyl 2-(hydroxymethyl)-2,5-dihydro-1H-pyrrole-1-carboxylate
CID 11095619
1-tert-butyl 2-methyl 4-methyl-2,5-dihydro-1H-pyrrole-1,2-dicarboxylate
CID 67387108
1-Tert-butyl 2-methyl 1,2,5,6-tetrahydropyridine-1,2-dicarboxylate
CID 102479986
1-tert-butyl 2-methyl 2-methyl-2,5-dihydro-1H-pyrrole-1,2-dicarboxylate
CID 10198668
(R)-tert-Butyl 4-(3-hydroxyprop-1-en-1-yl)-2,2-dimethyloxazolidine-3-carboxylate
CID 11448263
(S,E)-tert-butyl 4-(3-ethoxy-3-oxoprop-1-enyl)-2,2-dimethyloxazolidine-3-carboxylate
CID 10732902
tert-butyl (4R)-4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11312592
(S)-Tert-butyl 2-(hydroxymethyl)-2,5-dihydro-1H-pyrrole-1-carboxylate
CID 11790194
(R)-tert-Butyl 4-(3-methoxy-3-oxoprop-1-en-1-yl)-2,2-dimethyloxazolidine-3-carboxylate
CID 11822213

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5R)-2,5-bis(acetyloxymethyl)-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl (2S,5R)-2,5-bis(acetyloxymethyl)-2,5-dihydropyrrole-1-carboxylate (CID 11850491) is tert-butyl (2S,5R)-2,5-bis(acetyloxymethyl)-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5R)-2,5-bis(acetyloxymethyl)-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5R)-2,5-bis(acetyloxymethyl)-2,5-dihydropyrrole-1-carboxylate is CC(=O)OC[C@H]1C=C[C@@H](COC(C)=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,5R)-2,5-bis(acetyloxymethyl)-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is COBFAOSYLYNRGB-BETUJISGSA-N. The full InChI is InChI=1S/C15H23NO6/c1-10(17)20-8-12-6-7-13(9-21-11(2)18)16(12)14(19)22-15(3,4)5/h6-7,12-13H,8-9H2,1-5H3/t12-,13+.
What are the key properties of tert-butyl (2S,5R)-2,5-bis(acetyloxymethyl)-2,5-dihydropyrrole-1-carboxylate?
tert-butyl (2S,5R)-2,5-bis(acetyloxymethyl)-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 313.35 g/mol, XLogP of 1.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5R)-2,5-bis(acetyloxymethyl)-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 11850491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).