tert-butyl 2-(4-amino-3-methylbenzoyl)-2-butylpyrrolidine-1-carboxylate

C21H32N2O3 — CID 143697457

IUPACtert-butyl 2-(4-amino-3-methylbenzoyl)-2-butylpyrrolidine-1-carboxylate
SMILESCCCCC1(C(=O)c2ccc(N)c(C)c2)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H32N2O3/c1-6-7-11-21(18(24)16-9-10-17(22)15(2)14-16)12-8-13-23(21)19(25)26-20(3,4)5/h9-10,14H,6-8,11-13,22H2,1-5H3
InChIKeyKSZDREBHGAKREK-UHFFFAOYSA-N
MW360.50 g/mol
LogP4.72
Rot. Bonds5

About tert-butyl 2-(4-amino-3-methylbenzoyl)-2-butylpyrrolidine-1-carboxylate

tert-butyl 2-(4-amino-3-methylbenzoyl)-2-butylpyrrolidine-1-carboxylate (PubChem CID 143697457) has the molecular formula C21H32N2O3 and a molecular weight of 360.50 g/mol. Its IUPAC name is tert-butyl 2-(4-amino-3-methylbenzoyl)-2-butylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(4-amino-3-methylbenzoyl)-2-butylpyrrolidine-1-carboxylate
PubChem CID143697457
Molecular FormulaC21H32N2O3
Molecular Weight360.50 g/mol
Exact Mass360.24
IUPAC Nametert-butyl 2-(4-amino-3-methylbenzoyl)-2-butylpyrrolidine-1-carboxylate
SMILESCCCCC1(C(=O)c2ccc(N)c(C)c2)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H32N2O3/c1-6-7-11-21(18(24)16-9-10-17(22)15(2)14-16)12-8-13-23(21)19(25)26-20(3,4)5/h9-10,14H,6-8,11-13,22H2,1-5H3
InChIKeyKSZDREBHGAKREK-UHFFFAOYSA-N
XLogP4.72
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-amino-3-methylbenzoyl)-2-butylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(4-amino-3-methylbenzoyl)-2-butylpyrrolidine-1-carboxylate (CID 143697457) is tert-butyl 2-(4-amino-3-methylbenzoyl)-2-butylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(4-amino-3-methylbenzoyl)-2-butylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(4-amino-3-methylbenzoyl)-2-butylpyrrolidine-1-carboxylate is CCCCC1(C(=O)c2ccc(N)c(C)c2)CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(4-amino-3-methylbenzoyl)-2-butylpyrrolidine-1-carboxylate?
The InChIKey is KSZDREBHGAKREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O3/c1-6-7-11-21(18(24)16-9-10-17(22)15(2)14-16)12-8-13-23(21)19(25)26-20(3,4)5/h9-10,14H,6-8,11-13,22H2,1-5H3.
What are the key properties of tert-butyl 2-(4-amino-3-methylbenzoyl)-2-butylpyrrolidine-1-carboxylate?
tert-butyl 2-(4-amino-3-methylbenzoyl)-2-butylpyrrolidine-1-carboxylate has a molecular weight of 360.50 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-amino-3-methylbenzoyl)-2-butylpyrrolidine-1-carboxylate is sourced from PubChem (CID 143697457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).