tert-butyl N-[3-[[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl-methylamino]propyl]-N-methylcarbamate

C21H31FN4O4 — CID 146146034

IUPACtert-butyl N-[3-[[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl-methylamino]propyl]-N-methylcarbamate
SMILESCN(CCCN(C)C(=O)OC(C)(C)C)C(=O)Nc1ccc(N2CCCC2=O)c(F)c1
InChIInChI=1S/C21H31FN4O4/c1-21(2,3)30-20(29)25(5)12-7-11-24(4)19(28)23-15-9-10-17(16(22)14-15)26-13-6-8-18(26)27/h9-10,14H,6-8,11-13H2,1-5H3,(H,23,28)
InChIKeySGWAHMWNROXMKG-UHFFFAOYSA-N
MW422.50 g/mol
LogP3.67
Rot. Bonds6

About tert-butyl N-[3-[[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl-methylamino]propyl]-N-methylcarbamate

tert-butyl N-[3-[[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl-methylamino]propyl]-N-methylcarbamate (PubChem CID 146146034) has the molecular formula C21H31FN4O4 and a molecular weight of 422.50 g/mol. Its IUPAC name is tert-butyl N-[3-[[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl-methylamino]propyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl-methylamino]propyl]-N-methylcarbamate
PubChem CID146146034
Molecular FormulaC21H31FN4O4
Molecular Weight422.50 g/mol
Exact Mass422.23
IUPAC Nametert-butyl N-[3-[[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl-methylamino]propyl]-N-methylcarbamate
SMILESCN(CCCN(C)C(=O)OC(C)(C)C)C(=O)Nc1ccc(N2CCCC2=O)c(F)c1
InChIInChI=1S/C21H31FN4O4/c1-21(2,3)30-20(29)25(5)12-7-11-24(4)19(28)23-15-9-10-17(16(22)14-15)26-13-6-8-18(26)27/h9-10,14H,6-8,11-13H2,1-5H3,(H,23,28)
InChIKeySGWAHMWNROXMKG-UHFFFAOYSA-N
XLogP3.67
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl-methylamino]propyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[3-[[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl-methylamino]propyl]-N-methylcarbamate (CID 146146034) is tert-butyl N-[3-[[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl-methylamino]propyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3-[[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl-methylamino]propyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3-[[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl-methylamino]propyl]-N-methylcarbamate is CN(CCCN(C)C(=O)OC(C)(C)C)C(=O)Nc1ccc(N2CCCC2=O)c(F)c1.
What is the InChIKey of tert-butyl N-[3-[[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl-methylamino]propyl]-N-methylcarbamate?
The InChIKey is SGWAHMWNROXMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FN4O4/c1-21(2,3)30-20(29)25(5)12-7-11-24(4)19(28)23-15-9-10-17(16(22)14-15)26-13-6-8-18(26)27/h9-10,14H,6-8,11-13H2,1-5H3,(H,23,28).
What are the key properties of tert-butyl N-[3-[[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl-methylamino]propyl]-N-methylcarbamate?
tert-butyl N-[3-[[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl-methylamino]propyl]-N-methylcarbamate has a molecular weight of 422.50 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl-methylamino]propyl]-N-methylcarbamate is sourced from PubChem (CID 146146034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).