tert-butyl 3-[[2-(methylamino)benzoyl]amino]pyrrolidine-1-carboxylate

C17H25N3O3 — CID 119054201

IUPACtert-butyl 3-[[2-(methylamino)benzoyl]amino]pyrrolidine-1-carboxylate
SMILESCNc1ccccc1C(=O)NC1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H25N3O3/c1-17(2,3)23-16(22)20-10-9-12(11-20)19-15(21)13-7-5-6-8-14(13)18-4/h5-8,12,18H,9-11H2,1-4H3,(H,19,21)
InChIKeyJJPHQMKIOLXWMK-UHFFFAOYSA-N
MW319.40 g/mol
LogP2.47
Rot. Bonds3

About tert-butyl 3-[[2-(methylamino)benzoyl]amino]pyrrolidine-1-carboxylate

tert-butyl 3-[[2-(methylamino)benzoyl]amino]pyrrolidine-1-carboxylate (PubChem CID 119054201) has the molecular formula C17H25N3O3 and a molecular weight of 319.40 g/mol. Its IUPAC name is tert-butyl 3-[[2-(methylamino)benzoyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[2-(methylamino)benzoyl]amino]pyrrolidine-1-carboxylate
PubChem CID119054201
Molecular FormulaC17H25N3O3
Molecular Weight319.40 g/mol
Exact Mass319.19
IUPAC Nametert-butyl 3-[[2-(methylamino)benzoyl]amino]pyrrolidine-1-carboxylate
SMILESCNc1ccccc1C(=O)NC1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H25N3O3/c1-17(2,3)23-16(22)20-10-9-12(11-20)19-15(21)13-7-5-6-8-14(13)18-4/h5-8,12,18H,9-11H2,1-4H3,(H,19,21)
InChIKeyJJPHQMKIOLXWMK-UHFFFAOYSA-N
XLogP2.47
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 126805389
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CID 91552011
2-(methylamino)-N-(1-methylpyrrolidin-3-yl)benzamide
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tert-butyl 3-(pyridine-4-carbonylamino)pyrrolidine-1-carboxylate
CID 66630666
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tert-butyl 3-(thiophene-2-carbonylamino)pyrrolidine-1-carboxylate
CID 71629640
tert-butyl (3R)-3-benzamidopiperidine-1-carboxylate
CID 124562496
tert-butyl (3S)-3-[(4-iodobenzoyl)amino]pyrrolidine-1-carboxylate
CID 169298596
tert-butyl 3-[(4-pyrazol-1-ylbenzoyl)amino]pyrrolidine-1-carboxylate
CID 68737369
tert-butyl (3R)-3-[(2-phenoxyacetyl)amino]pyrrolidine-1-carboxylate
CID 96510561
tert-butyl 3-[2-(trifluoromethyl)anilino]pyrrolidine-1-carboxylate
CID 103820804
2-(methylamino)-N-(1-methylpiperidin-3-yl)benzamide
CID 61376709

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-(methylamino)benzoyl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[2-(methylamino)benzoyl]amino]pyrrolidine-1-carboxylate (CID 119054201) is tert-butyl 3-[[2-(methylamino)benzoyl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[2-(methylamino)benzoyl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[2-(methylamino)benzoyl]amino]pyrrolidine-1-carboxylate is CNc1ccccc1C(=O)NC1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[[2-(methylamino)benzoyl]amino]pyrrolidine-1-carboxylate?
The InChIKey is JJPHQMKIOLXWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-17(2,3)23-16(22)20-10-9-12(11-20)19-15(21)13-7-5-6-8-14(13)18-4/h5-8,12,18H,9-11H2,1-4H3,(H,19,21).
What are the key properties of tert-butyl 3-[[2-(methylamino)benzoyl]amino]pyrrolidine-1-carboxylate?
tert-butyl 3-[[2-(methylamino)benzoyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 319.40 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2-(methylamino)benzoyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 119054201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).