tert-butyl (3R,4R)-3,4-diacetyloxy-2-ethenylpyrrolidine-1-carboxylate

C15H23NO6 — CID 132546259

IUPACtert-butyl (3R,4R)-3,4-diacetyloxy-2-ethenylpyrrolidine-1-carboxylate
SMILESC=CC1[C@@H](OC(C)=O)[C@H](OC(C)=O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H23NO6/c1-7-11-13(21-10(3)18)12(20-9(2)17)8-16(11)14(19)22-15(4,5)6/h7,11-13H,1,8H2,2-6H3/t11?,12-,13-/m1/s1
InChIKeyLDPRJBRVPJYQDF-VFRRUGBOSA-N
MW313.35 g/mol
LogP1.66
Rot. Bonds3

About tert-butyl (3R,4R)-3,4-diacetyloxy-2-ethenylpyrrolidine-1-carboxylate

tert-butyl (3R,4R)-3,4-diacetyloxy-2-ethenylpyrrolidine-1-carboxylate (PubChem CID 132546259) has the molecular formula C15H23NO6 and a molecular weight of 313.35 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3,4-diacetyloxy-2-ethenylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3,4-diacetyloxy-2-ethenylpyrrolidine-1-carboxylate
PubChem CID132546259
Molecular FormulaC15H23NO6
Molecular Weight313.35 g/mol
Exact Mass313.15
IUPAC Nametert-butyl (3R,4R)-3,4-diacetyloxy-2-ethenylpyrrolidine-1-carboxylate
SMILESC=CC1[C@@H](OC(C)=O)[C@H](OC(C)=O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H23NO6/c1-7-11-13(21-10(3)18)12(20-9(2)17)8-16(11)14(19)22-15(4,5)6/h7,11-13H,1,8H2,2-6H3/t11?,12-,13-/m1/s1
InChIKeyLDPRJBRVPJYQDF-VFRRUGBOSA-N
XLogP1.66
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
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

tert-butyl (2R,3R,4R,5R)-2-ethenyl-5-(methoxymethoxy)-3,4-bis(phenylmethoxy)piperidine-1-carboxylate
CID 11352172
tert-butyl (2S,3R)-2-formyl-3-hydroxyazetidine-1-carboxylate
CID 131162965
tert-butyl (2S)-2-acetylaziridine-1-carboxylate
CID 125477207
1-O-tert-butyl 2-O-methyl 3-acetyloxypiperidine-1,2-dicarboxylate
CID 139572753
tert-butyl (3aS,4R,7aR)-4-acetyloxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 99936576
tert-butyl 2-prop-2-enylpyrrolidine-1-carboxylate
CID 3755290
tert-butyl (2S,3S)-2-(acetyloxymethyl)-3-ethenylaziridine-1-carboxylate
CID 71512781
tert-butyl (2S,3R)-3-ethoxy-2-methylazetidine-1-carboxylate
CID 178127390
1-O-tert-butyl 2-O-methyl (2S,4R,5R)-4-acetyloxy-5-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 91459128
tert-butyl (3aR,4R,7S,7aR)-7-acetyloxy-2,2-dimethyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
CID 10252891
tert-butyl 2-propan-2-ylaziridine-1-carboxylate
CID 73192324
tert-butyl (2R,3R,4R,5R)-2-ethenyl-5-(methoxymethyl)-3,4-bis(phenylmethoxy)piperidine-1-carboxylate
CID 101127168

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3,4-diacetyloxy-2-ethenylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-3,4-diacetyloxy-2-ethenylpyrrolidine-1-carboxylate (CID 132546259) is tert-butyl (3R,4R)-3,4-diacetyloxy-2-ethenylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-3,4-diacetyloxy-2-ethenylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-3,4-diacetyloxy-2-ethenylpyrrolidine-1-carboxylate is C=CC1[C@@H](OC(C)=O)[C@H](OC(C)=O)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3R,4R)-3,4-diacetyloxy-2-ethenylpyrrolidine-1-carboxylate?
The InChIKey is LDPRJBRVPJYQDF-VFRRUGBOSA-N. The full InChI is InChI=1S/C15H23NO6/c1-7-11-13(21-10(3)18)12(20-9(2)17)8-16(11)14(19)22-15(4,5)6/h7,11-13H,1,8H2,2-6H3/t11?,12-,13-/m1/s1.
What are the key properties of tert-butyl (3R,4R)-3,4-diacetyloxy-2-ethenylpyrrolidine-1-carboxylate?
tert-butyl (3R,4R)-3,4-diacetyloxy-2-ethenylpyrrolidine-1-carboxylate has a molecular weight of 313.35 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-3,4-diacetyloxy-2-ethenylpyrrolidine-1-carboxylate is sourced from PubChem (CID 132546259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).