tert-butyl pyrrolidine-1-carboxylate;N-phenylacetamide

C17H26N2O3 — CID 162081451

IUPACtert-butyl pyrrolidine-1-carboxylate;N-phenylacetamide
SMILESCC(=O)Nc1ccccc1.CC(C)(C)OC(=O)N1CCCC1
InChIInChI=1S/C9H17NO2.C8H9NO/c1-9(2,3)12-8(11)10-6-4-5-7-10;1-7(10)9-8-5-3-2-4-6-8/h4-7H2,1-3H3;2-6H,1H3,(H,9,10)
InChIKeyZCJXWRFUTRKNLR-UHFFFAOYSA-N
MW306.41 g/mol
LogP3.66
Rot. Bonds1

About tert-butyl pyrrolidine-1-carboxylate;N-phenylacetamide

tert-butyl pyrrolidine-1-carboxylate;N-phenylacetamide (PubChem CID 162081451) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is tert-butyl pyrrolidine-1-carboxylate;N-phenylacetamide.

Molecular Properties

Compound Nametert-butyl pyrrolidine-1-carboxylate;N-phenylacetamide
PubChem CID162081451
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Nametert-butyl pyrrolidine-1-carboxylate;N-phenylacetamide
SMILESCC(=O)Nc1ccccc1.CC(C)(C)OC(=O)N1CCCC1
InChIInChI=1S/C9H17NO2.C8H9NO/c1-9(2,3)12-8(11)10-6-4-5-7-10;1-7(10)9-8-5-3-2-4-6-8/h4-7H2,1-3H3;2-6H,1H3,(H,9,10)
InChIKeyZCJXWRFUTRKNLR-UHFFFAOYSA-N
XLogP3.66
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-Boc-4-AP
CID 1491502
N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 790557
N-(4-acetamidophenyl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 3156931
Tert-butyl 4-(anilinocarbonyl)-1,4-diazepane-1-carboxylate
CID 2815750
N-(4-(Diethylamino)phenyl)acetamide
CID 21400
N-(3-fluorophenyl)-2-[methyl-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]acetamide
CID 4881886
N-(4-fluorophenyl)-2-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]acetamide
CID 9116461
N-(4-(Pyrrolidin-1-yl)phenyl)acetamide
CID 1480263
2,2-dimethyl-N-[4-(1-pyrrolidinyl)phenyl]propanamide
CID 1480272
N-(3-fluorophenyl)-3-(4-hydroxy-4,5,5-trimethyl-2-oxo-1,3-oxazolidin-3-yl)propanamide
CID 5295113
t-Butyl carbanilate
CID 137930
2-(Diethylamino)ethyl N-phenylcarbamate
CID 19538

Frequently Asked Questions

What is the IUPAC name of tert-butyl pyrrolidine-1-carboxylate;N-phenylacetamide?
The IUPAC name of tert-butyl pyrrolidine-1-carboxylate;N-phenylacetamide (CID 162081451) is tert-butyl pyrrolidine-1-carboxylate;N-phenylacetamide.
What is the SMILES notation for tert-butyl pyrrolidine-1-carboxylate;N-phenylacetamide?
The canonical SMILES for tert-butyl pyrrolidine-1-carboxylate;N-phenylacetamide is CC(=O)Nc1ccccc1.CC(C)(C)OC(=O)N1CCCC1.
What is the InChIKey of tert-butyl pyrrolidine-1-carboxylate;N-phenylacetamide?
The InChIKey is ZCJXWRFUTRKNLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2.C8H9NO/c1-9(2,3)12-8(11)10-6-4-5-7-10;1-7(10)9-8-5-3-2-4-6-8/h4-7H2,1-3H3;2-6H,1H3,(H,9,10).
What are the key properties of tert-butyl pyrrolidine-1-carboxylate;N-phenylacetamide?
tert-butyl pyrrolidine-1-carboxylate;N-phenylacetamide has a molecular weight of 306.41 g/mol, XLogP of 3.66, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl pyrrolidine-1-carboxylate;N-phenylacetamide is sourced from PubChem (CID 162081451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).