tert-butyl 2-[[1-(4-methylphenyl)cyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;methyl 4-(1-aminocyclopropyl)benzoate;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C41H58N4O9 — CID 158363014

IUPACtert-butyl 2-[[1-(4-methylphenyl)cyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;methyl 4-(1-aminocyclopropyl)benzoate;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)O.COC(=O)c1ccc(C2(N)CC2)cc1.Cc1ccc(C2(NC(=O)C3CCCN3C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C20H28N2O3.C11H13NO2.C10H17NO4/c1-14-7-9-15(10-8-14)20(11-12-20)21-17(23)16-6-5-13-22(16)18(24)25-19(2,3)4;1-14-10(13)8-2-4-9(5-3-8)11(12)6-7-11;1-10(2,3)15-9(14)11-6-4-5-7(11)8(12)13/h7-10,16H,5-6,11-13H2,1-4H3,(H,21,23);2-5H,6-7,12H2,1H3;7H,4-6H2,1-3H3,(H,12,13)
InChIKeyGTRRRZVHNGLXLC-UHFFFAOYSA-N
MW750.93 g/mol
LogP6.39
Rot. Bonds6

About tert-butyl 2-[[1-(4-methylphenyl)cyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;methyl 4-(1-aminocyclopropyl)benzoate;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

tert-butyl 2-[[1-(4-methylphenyl)cyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;methyl 4-(1-aminocyclopropyl)benzoate;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 158363014) has the molecular formula C41H58N4O9 and a molecular weight of 750.93 g/mol. Its IUPAC name is tert-butyl 2-[[1-(4-methylphenyl)cyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;methyl 4-(1-aminocyclopropyl)benzoate;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Nametert-butyl 2-[[1-(4-methylphenyl)cyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;methyl 4-(1-aminocyclopropyl)benzoate;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID158363014
Molecular FormulaC41H58N4O9
Molecular Weight750.93 g/mol
Exact Mass750.42
IUPAC Nametert-butyl 2-[[1-(4-methylphenyl)cyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;methyl 4-(1-aminocyclopropyl)benzoate;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCCC1C(=O)O.COC(=O)c1ccc(C2(N)CC2)cc1.Cc1ccc(C2(NC(=O)C3CCCN3C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C20H28N2O3.C11H13NO2.C10H17NO4/c1-14-7-9-15(10-8-14)20(11-12-20)21-17(23)16-6-5-13-22(16)18(24)25-19(2,3)4;1-14-10(13)8-2-4-9(5-3-8)11(12)6-7-11;1-10(2,3)15-9(14)11-6-4-5-7(11)8(12)13/h7-10,16H,5-6,11-13H2,1-4H3,(H,21,23);2-5H,6-7,12H2,1H3;7H,4-6H2,1-3H3,(H,12,13)
InChIKeyGTRRRZVHNGLXLC-UHFFFAOYSA-N
XLogP6.39
TPSA177.80 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.93
LogP ≤ 56.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[1-(4-methylphenyl)cyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;methyl 4-(1-aminocyclopropyl)benzoate;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of tert-butyl 2-[[1-(4-methylphenyl)cyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;methyl 4-(1-aminocyclopropyl)benzoate;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 158363014) is tert-butyl 2-[[1-(4-methylphenyl)cyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;methyl 4-(1-aminocyclopropyl)benzoate;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for tert-butyl 2-[[1-(4-methylphenyl)cyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;methyl 4-(1-aminocyclopropyl)benzoate;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for tert-butyl 2-[[1-(4-methylphenyl)cyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;methyl 4-(1-aminocyclopropyl)benzoate;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1CCCC1C(=O)O.COC(=O)c1ccc(C2(N)CC2)cc1.Cc1ccc(C2(NC(=O)C3CCCN3C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 2-[[1-(4-methylphenyl)cyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;methyl 4-(1-aminocyclopropyl)benzoate;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is GTRRRZVHNGLXLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3.C11H13NO2.C10H17NO4/c1-14-7-9-15(10-8-14)20(11-12-20)21-17(23)16-6-5-13-22(16)18(24)25-19(2,3)4;1-14-10(13)8-2-4-9(5-3-8)11(12)6-7-11;1-10(2,3)15-9(14)11-6-4-5-7(11)8(12)13/h7-10,16H,5-6,11-13H2,1-4H3,(H,21,23);2-5H,6-7,12H2,1H3;7H,4-6H2,1-3H3,(H,12,13).
What are the key properties of tert-butyl 2-[[1-(4-methylphenyl)cyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;methyl 4-(1-aminocyclopropyl)benzoate;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
tert-butyl 2-[[1-(4-methylphenyl)cyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;methyl 4-(1-aminocyclopropyl)benzoate;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 750.93 g/mol, XLogP of 6.39, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[1-(4-methylphenyl)cyclopropyl]carbamoyl]pyrrolidine-1-carboxylate;methyl 4-(1-aminocyclopropyl)benzoate;1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 158363014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).