1-[(3R,4R)-4-acetyl-1-benzylpyrrolidin-3-yl]ethanone;tert-butyl (3R,4R)-3,4-diacetylpyrrolidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate

C38H58N2O11 — CID 123317563

IUPAC1-[(3R,4R)-4-acetyl-1-benzylpyrrolidin-3-yl]ethanone;tert-butyl (3R,4R)-3,4-diacetylpyrrolidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
SMILESCC(=O)[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1C(C)=O.CC(=O)[C@H]1CN(Cc2ccccc2)C[C@@H]1C(C)=O.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C
InChIInChI=1S/C15H19NO2.C13H21NO4.C10H18O5/c1-11(17)14-9-16(10-15(14)12(2)18)8-13-6-4-3-5-7-13;1-8(15)10-6-14(7-11(10)9(2)16)12(17)18-13(3,4)5;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6/h3-7,14-15H,8-10H2,1-2H3;10-11H,6-7H2,1-5H3;1-6H3/t14-,15-;10-,11-;/m11./s1
InChIKeySMDDWDHLAWZANA-FSVUINJGSA-N
MW718.89 g/mol
LogP6.43
Rot. Bonds6

About 1-[(3R,4R)-4-acetyl-1-benzylpyrrolidin-3-yl]ethanone;tert-butyl (3R,4R)-3,4-diacetylpyrrolidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate

1-[(3R,4R)-4-acetyl-1-benzylpyrrolidin-3-yl]ethanone;tert-butyl (3R,4R)-3,4-diacetylpyrrolidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate (PubChem CID 123317563) has the molecular formula C38H58N2O11 and a molecular weight of 718.89 g/mol. Its IUPAC name is 1-[(3R,4R)-4-acetyl-1-benzylpyrrolidin-3-yl]ethanone;tert-butyl (3R,4R)-3,4-diacetylpyrrolidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate.

Molecular Properties

Compound Name1-[(3R,4R)-4-acetyl-1-benzylpyrrolidin-3-yl]ethanone;tert-butyl (3R,4R)-3,4-diacetylpyrrolidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
PubChem CID123317563
Molecular FormulaC38H58N2O11
Molecular Weight718.89 g/mol
Exact Mass718.40
IUPAC Name1-[(3R,4R)-4-acetyl-1-benzylpyrrolidin-3-yl]ethanone;tert-butyl (3R,4R)-3,4-diacetylpyrrolidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
SMILESCC(=O)[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1C(C)=O.CC(=O)[C@H]1CN(Cc2ccccc2)C[C@@H]1C(C)=O.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C
InChIInChI=1S/C15H19NO2.C13H21NO4.C10H18O5/c1-11(17)14-9-16(10-15(14)12(2)18)8-13-6-4-3-5-7-13;1-8(15)10-6-14(7-11(10)9(2)16)12(17)18-13(3,4)5;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6/h3-7,14-15H,8-10H2,1-2H3;10-11H,6-7H2,1-5H3;1-6H3/t14-,15-;10-,11-;/m11./s1
InChIKeySMDDWDHLAWZANA-FSVUINJGSA-N
XLogP6.43
TPSA162.89 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500718.89
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl 7-benzyl-9,9-difluoro-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
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CID 70153591
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CID 86679686
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CID 59066098
4-O-benzyl 1-O,3-O-ditert-butyl (3R,4R)-pyrrolidine-1,3,4-tricarboxylate;ethane
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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-4-acetyl-1-benzylpyrrolidin-3-yl]ethanone;tert-butyl (3R,4R)-3,4-diacetylpyrrolidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate?
The IUPAC name of 1-[(3R,4R)-4-acetyl-1-benzylpyrrolidin-3-yl]ethanone;tert-butyl (3R,4R)-3,4-diacetylpyrrolidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate (CID 123317563) is 1-[(3R,4R)-4-acetyl-1-benzylpyrrolidin-3-yl]ethanone;tert-butyl (3R,4R)-3,4-diacetylpyrrolidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate.
What is the SMILES notation for 1-[(3R,4R)-4-acetyl-1-benzylpyrrolidin-3-yl]ethanone;tert-butyl (3R,4R)-3,4-diacetylpyrrolidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate?
The canonical SMILES for 1-[(3R,4R)-4-acetyl-1-benzylpyrrolidin-3-yl]ethanone;tert-butyl (3R,4R)-3,4-diacetylpyrrolidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate is CC(=O)[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1C(C)=O.CC(=O)[C@H]1CN(Cc2ccccc2)C[C@@H]1C(C)=O.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.
What is the InChIKey of 1-[(3R,4R)-4-acetyl-1-benzylpyrrolidin-3-yl]ethanone;tert-butyl (3R,4R)-3,4-diacetylpyrrolidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate?
The InChIKey is SMDDWDHLAWZANA-FSVUINJGSA-N. The full InChI is InChI=1S/C15H19NO2.C13H21NO4.C10H18O5/c1-11(17)14-9-16(10-15(14)12(2)18)8-13-6-4-3-5-7-13;1-8(15)10-6-14(7-11(10)9(2)16)12(17)18-13(3,4)5;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6/h3-7,14-15H,8-10H2,1-2H3;10-11H,6-7H2,1-5H3;1-6H3/t14-,15-;10-,11-;/m11./s1.
What are the key properties of 1-[(3R,4R)-4-acetyl-1-benzylpyrrolidin-3-yl]ethanone;tert-butyl (3R,4R)-3,4-diacetylpyrrolidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate?
1-[(3R,4R)-4-acetyl-1-benzylpyrrolidin-3-yl]ethanone;tert-butyl (3R,4R)-3,4-diacetylpyrrolidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate has a molecular weight of 718.89 g/mol, XLogP of 6.43, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-4-acetyl-1-benzylpyrrolidin-3-yl]ethanone;tert-butyl (3R,4R)-3,4-diacetylpyrrolidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate is sourced from PubChem (CID 123317563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).